#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:34:18 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573400.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_1573400
loop_
_publ_author_name
'Wang, Shuhe'
'Sigl, Johannes'
'Allmendinger, Lars'
'Maurizot, Victor'
'Huc, Ivan'
_publ_section_title
;
 Design of an abiotic unimolecular three-helix bundle.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1136
_journal_page_last               1146
_journal_paper_doi               10.1039/d4sc07336c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C H Cl3, C99 H92 N16 O18'
_chemical_formula_sum            'C100 H92 Cl3 N16 O18'
_chemical_formula_weight         1912.24
_chemical_name_systematic        AOF-PyridineLinker
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-15
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2024-10-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.8220(10)
_cell_angle_beta                 98.8460(10)
_cell_angle_gamma                108.1960(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3247(2)
_cell_length_b                   17.1233(2)
_cell_length_c                   23.0646(2)
_cell_measurement_reflns_used    47874
_cell_measurement_temperature    100.01(15)
_cell_measurement_theta_max      74.1760
_cell_measurement_theta_min      3.0800
_cell_volume                     5226.07(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50    1.00    --   57.59 -95.00-120.00   52
  2  ω     60.00  86.00   0.50    1.00    --   57.59  15.00-120.00   52
  3  ω     27.00  56.00   0.50    1.00    --   57.59 -95.00 -60.00   58
  4  ω     16.00  43.00   0.50    1.00    --   57.59 -95.00  30.00   54
  5  ω     18.00  51.00   0.50    1.00    --   57.59 -95.00  90.00   66
  6  ω    -55.00 -19.00   0.50    1.00    --  -58.57 125.00-150.00   72
  7  ω    -45.00 -19.00   0.50    1.00    --  -58.57 125.00 150.00   52
  8  ω     24.00  80.00   0.50    1.00    --   70.97-125.00-150.00  112
  9  ω   -123.00 -37.00   0.50    1.00    --  -72.73 -15.00 -90.00  172
 10  ω    -96.00 -27.00   0.50    1.00    --  -72.73 125.00  60.00  138
 11  ω   -123.00 -39.00   0.50    1.00    --  -72.73 -15.00   0.00  168
 12  ω    -97.00 -72.00   0.50    1.00    --  -78.00 115.00 -80.33   50
 13  ω    -92.00 -65.00   0.50    1.00    --  -79.50 102.00-109.20   54
 14  ω    -58.00 -33.00   0.50    1.00    --  -79.50 115.00-158.06   50
 15  ω    -97.00 -47.00   0.50    1.00    --  -79.50 118.00 -24.02  100
 16  ω    -96.00 -44.00   0.50    1.00    --  -79.50 114.00 -56.87  104
 17  ω    -97.00 -60.00   0.50    1.00    --  -79.50 115.00 -34.12   74
 18  ω    -97.00 -72.00   0.50    1.00    --  -79.50 115.00-158.06   50
 19  ω     37.00  62.00   0.50    1.00    --   82.00-111.00-180.00   50
 20  ω     39.00  64.00   0.50    1.00    --   82.00 -95.00  30.00   50
 21  ω    100.00 125.00   0.50    1.00    --   82.00  15.00 150.00   50
 22  ω     37.00  62.00   0.50    1.00    --   82.00-111.00  90.00   50
 23  ω     68.00 132.00   0.50    1.00    --   82.00  15.00 120.00  128
 24  ω     64.00 112.00   0.50    1.00    --   82.00  15.00  90.00   96
 25  ω     49.00  75.00   0.50    1.00    --   82.00-111.00 -90.00   52
 26  ω     57.00 132.00   0.50    1.00    --   82.00  15.00-120.00  150
 27  ω     39.00  64.00   0.50    1.00    --   82.00-111.00 -60.00   50
 28  ω     70.00 131.00   0.50    1.00    --   82.00  15.00 -30.00  122
 29  ω     64.00 104.00   0.50    1.00    --   82.00  15.00-150.00   80
 30  ω     87.00 123.00   0.50    1.00    --   82.00  15.00  60.00   72
 31  ω     38.00  64.00   0.50    1.00    --   82.00-111.00-150.00   52
 32  ω     37.00  62.00   0.50    1.00    --   82.00-111.00 120.00   50
 33  ω     74.00 115.00   0.50    1.00    --   82.00  15.00   0.00   82
 34  ω     39.00  64.00   0.50    1.00    --   82.00 -95.00-180.00   50
 35  ω     39.00  90.00   0.50    1.00    --   82.00 -95.00 150.00  102
 36  ω     66.00 102.00   0.50    1.00    --   82.00  15.00 -60.00   72
 37  ω     37.00  62.00   0.50    1.00    --   82.00-111.00-120.00   50
 38  ω     40.00  90.00   0.50    1.00    --   82.00 -95.00-120.00  100
 39  ω    107.00 132.00   0.50    1.00    --   82.00  15.00-180.00   50
 40  ω     48.00  86.00   0.50    1.00    --   82.00 -95.00 -90.00   76
 41  ω     42.00  81.00   0.50    1.00    --   82.00 -95.00-150.00   78
 42  ω     87.00 113.00   0.50    1.00    --   82.00  15.00  30.00   52
 43  ω     71.00  97.00   0.50    1.00    --   82.00  15.00 -90.00   52
 44  ω     42.00  67.00   0.50    1.00    --   82.00 -95.00  90.00   50
 45  ω     37.00  62.00   0.50    1.00    --   82.00-111.00 150.00   50
 46  ω     39.00  64.00   0.50    1.00    --   82.00 -95.00  60.00   50
 47  ω     37.00  81.00   0.50    1.00    --   82.00-132.00-176.65   88
 48  ω     39.00  75.00   0.50    1.00    --   85.25-138.00  50.40   72
 49  ω     99.00 134.00   0.50    1.00    --   85.25  52.00  41.97   70
 50  ω     44.00  93.00   0.50    1.00    --   85.25-102.00  88.06   98
 51  ω     45.00  92.00   0.50    1.00    --   85.25 -95.00-139.24   94
 52  ω     67.00  92.00   0.50    1.00    --   85.25 -96.00 121.11   50
 53  ω     51.00  91.00   0.50    1.00    --   85.25 -92.00 174.77   80
 54  ω     41.00  66.00   0.50    1.00    --   85.25-103.00  11.74   50
 55  ω     41.00  92.00   0.50    1.00    --   85.25-108.00 -10.48  102
 56  ω     42.00  92.00   0.50    1.00    --   85.25-103.00 130.25  100
 57  ω     47.00  88.00   0.50    1.00    --   85.25 -88.00  19.00   82
 58  ω     55.00  80.00   0.50    1.00    --   85.25 -90.00  95.48   50
 59  ω     42.00  97.00   0.50    1.00    --   85.25-115.00 -23.76  110
 60  ω     97.00 135.00   0.50    1.00    --   85.25  41.00-102.09   76
 61  ω     43.00  92.00   0.50    1.00    --   85.25 -95.00 168.86   98
 62  ω     55.00  90.00   0.50    1.00    --   85.25 -93.00  39.96   70
 63  ω     81.00 107.00   0.50    1.00    --   85.25-138.00  50.40   52
 64  ω     48.00  92.00   0.50    1.00    --   85.25 -95.00 -66.42   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0783684000
_diffrn_orient_matrix_UB_12      -0.0451589000
_diffrn_orient_matrix_UB_13      0.0345653000
_diffrn_orient_matrix_UB_21      -0.0042677000
_diffrn_orient_matrix_UB_22      0.0847165000
_diffrn_orient_matrix_UB_23      0.0281444000
_diffrn_orient_matrix_UB_31      -0.0848716000
_diffrn_orient_matrix_UB_32      -0.0067215000
_diffrn_orient_matrix_UB_33      -0.0522643000
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            106475
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.541
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       plate
_exptl_crystal_F_000             1998
_exptl_crystal_preparation
'SolidPhaseSynthesis (SPS) and solution phase coupling'
_exptl_crystal_recrystallization_method
'Liquid-liquid diffusion CHCl3 - MeCN in NMR tube'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         20937
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0761
_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)+(0.1576P)²+2.4438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17018
_reflns_number_total             20937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07336c2.cif
_cod_data_source_block           sw_smnd2_auto
_cod_depositor_comments
'Adding full bibliography for 1573400--1573401.cif.'
_cod_database_code               1573400
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C99 H92 N16 O18'
_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   0.874
_shelx_estimated_absorpt_t_min   0.492
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H24A,H24B,H24C} of C24, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H12A,H12B,H12C} of C126, {H92A,H92B,H92C} of C92, {H88A,
  H88B,H88C} of C88, {H71A,H71B,H71C} of C71, {H89A,H89B,H89C} of C89, {H11D,
  H11E,H11F} of C111, {H56A,H56B,H56C} of C56, {H11A,H11B,H11C} of C110, {H55A,
  H55B,H55C} of C55, {H25A,H25B,H25C} of C25, {H55D,H55E,H55F} of C55A, {H56D,
  H56E,H56F} of C56A, {H70A,H70B,H70C} of C70
2. Restrained distances
 Cl4A-C2 = Cl4-C2 = Cl3-C2 = Cl1-C2
 1.767 with sigma of 0.02
3. Others
 Sof(O52A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54A)=Sof(C56A)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(1)
 Sof(O52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(H2B)=Sof(Cl4A)=1-FVAR(2)
 Sof(Cl4)=Sof(H2A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C69(H69), C87(H87), C109(H109), C54(H54), C2(H2A), C2(H2B), C23(H23),
 C54A(H54A)
4.b Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C68(H68A,H68B), C41(H41A,H41B), C108(H10A,H10B), C22(H22A,
 H22B), C53(H53A,H53B), C53A(H53C,H53D)
4.c Aromatic/amide H refined with riding coordinates:
 N82(H82), N18(H18), N51(H51), N17(H17), N40(H40), N106(H106), N36(H36),
 C59(H59), C75(H75), C117(H117), C80(H80), C65(H65), C7(H7), C77(H77), C44(H44),
  C63(H63), C76(H76), C11(H11), C64(H64), C135(H135), C10(H10), C122(H122),
 C96(H96), C47(H47), C46(H46), C12(H12), C120(H120), C132(H132), C130(H130),
 C131(H131), C121(H121), C28(H28), C101(H101), C33(H33), C99(H99), C30(H30),
 C100(H100), C29(H29)
4.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C92(H92A,H92B,H92C), C126(H12A,H12B,H12C), C88(H88A,H88B,
 H88C), C71(H71A,H71B,H71C), C89(H89A,H89B,H89C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C25(H25A,H25B,H25C), C56(H56A,H56B,H56C), C55(H55A,H55B,
 H55C), C24(H24A,H24B,H24C), C56A(H56D,H56E,H56F), C55A(H55D,H55E,H55F)
4.e Idealised tetrahedral OH refined as rotating group:
 O137(H137)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop, immersion oil'
_olex2_submission_original_sample_id SW_SMND_AOF-Plink
_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 2.712
_oxdiff_exptl_absorpt_empirical_full_min 0.351
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
Cl1 Cl 0.13699(15) 0.73683(12) 0.10384(8) 0.1492(6) Uani 1 1 d D . . . .
O84 O 0.14107(13) 0.48507(10) 0.40679(7) 0.0451(4) Uani 1 1 d . . . . .
O67 O 0.35261(13) 0.32376(10) 0.44969(7) 0.0424(4) Uani 1 1 d . . . . .
O85 O 0.05267(14) 0.46529(11) 0.72740(7) 0.0481(4) Uani 1 1 d . . . . .
O91 O 0.12022(14) 0.76761(10) 0.72147(8) 0.0492(4) Uani 1 1 d . . . . .
O20 O 0.31888(14) 0.46679(11) 0.64727(8) 0.0505(4) Uani 1 1 d . . . . .
O50 O 0.39995(15) 0.40371(12) 0.25496(8) 0.0534(4) Uani 1 1 d . . . . .
O137 O 0.13293(15) 0.33202(11) 0.37032(8) 0.0513(4) Uani 1 1 d . . . . .
H137 H 0.147837 0.383913 0.380190 0.077 Uiso 1 1 calc R U . . .
O93 O 0.13410(15) 0.78388(11) 0.62774(9) 0.0538(4) Uani 1 1 d . . . . .
O125 O 0.25811(16) 0.71708(11) 0.28656(8) 0.0536(4) Uani 1 1 d . . . . .
O21 O 0.39365(16) 0.90220(12) 0.81656(8) 0.0574(5) Uani 1 1 d . . . . .
O38 O 0.15984(16) 0.46887(12) 0.18294(9) 0.0586(5) Uani 1 1 d . . . . .
Cl4 Cl 0.31305(17) 0.85568(13) 0.19181(10) 0.1007(9) Uani 0.583(5) 1 d D . P A 1
N82 N 0.14081(14) 0.56008(11) 0.49596(8) 0.0384(4) Uani 1 1 d . . . . .
H82 H 0.150747 0.611733 0.512663 0.046 Uiso 1 1 calc R U . . .
Cl3 Cl 0.11904(18) 0.81267(14) 0.21625(11) 0.1790(9) Uani 1 1 d D . . . .
N115 N 0.24101(14) 0.70008(11) 0.46266(8) 0.0386(4) Uani 1 1 d . . . . .
N72 N 0.11553(14) 0.61762(11) 0.60096(8) 0.0381(4) Uani 1 1 d . . . . .
O42 O 0.48579(18) 0.20432(16) 0.04535(9) 0.0669(6) Uani 1 1 d . . . . .
O105 O 0.13391(18) -0.02278(13) 0.13923(9) 0.0644(5) Uani 1 1 d . . . . .
N57 N 0.38003(14) 0.56551(12) 0.52548(9) 0.0410(4) Uani 1 1 d . . . . .
N18 N 0.34999(15) 0.60300(13) 0.63499(9) 0.0429(4) Uani 1 1 d . . . . .
H18 H 0.357741 0.634911 0.607638 0.051 Uiso 1 1 calc R U . . .
O107 O 0.16360(19) -0.09101(14) -0.07481(9) 0.0666(6) Uani 1 1 d . . . . .
O16 O 0.40636(19) 0.96050(12) 0.60562(9) 0.0682(6) Uani 1 1 d . . . . .
N51 N 0.39702(15) 0.37841(13) 0.35042(9) 0.0429(4) Uani 1 1 d . . . . .
H51 H 0.392116 0.338488 0.371741 0.051 Uiso 1 1 calc R U . . .
N5 N 0.36262(14) 0.76417(12) 0.64876(9) 0.0419(4) Uani 1 1 d . . . . .
N17 N 0.33317(16) 0.83002(12) 0.54956(9) 0.0449(4) Uani 1 1 d . . . . .
H17 H 0.303508 0.777736 0.552685 0.054 Uiso 1 1 calc R U . . .
N48 N 0.37648(17) 0.21750(14) 0.31295(9) 0.0492(5) Uani 1 1 d . . . . .
N40 N 0.35137(17) 0.17864(15) 0.09010(9) 0.0526(5) Uani 1 1 d . . . . .
H40 H 0.291732 0.183757 0.087877 0.063 Uiso 1 1 calc R U . . .
N127 N 0.14840(16) 0.26369(13) 0.19382(9) 0.0477(5) Uani 1 1 d . . . . .
N94 N 0.11407(16) 0.10163(13) 0.02981(10) 0.0496(5) Uani 1 1 d . . . . .
N106 N 0.11699(18) 0.10571(14) 0.14709(9) 0.0521(5) Uani 1 1 d . . . . .
H106 H 0.110998 0.144455 0.126360 0.062 Uiso 1 1 calc R U . . .
N36 N 0.21458(18) 0.37875(14) 0.12740(10) 0.0532(5) Uani 1 1 d . . . . .
H36 H 0.220329 0.328871 0.125537 0.064 Uiso 1 1 calc R U . . .
O114 O 0.0337(2) 0.22411(15) 0.01393(13) 0.0815(7) Uani 1 1 d . . . . .
N35 N 0.32360(18) 0.31834(15) 0.06365(9) 0.0530(5) Uani 1 1 d . . . . .
N112 N 0.0777(2) 0.23540(15) -0.02562(11) 0.0584(6) Uani 1 1 d . . . . .
C73 C 0.09973(16) 0.53409(14) 0.58912(10) 0.0388(5) Uani 1 1 d . . . . .
C74 C 0.10968(16) 0.50078(14) 0.53155(10) 0.0379(5) Uani 1 1 d . . . . .
O52 O 0.4302(6) 0.4287(6) -0.0802(3) 0.0658(17) Uani 0.627(9) 1 d . . P B 1
C58 C 0.35332(17) 0.50273(15) 0.55376(10) 0.0402(5) Uani 1 1 d . . . . .
C81 C 0.10592(16) 0.64790(14) 0.65410(10) 0.0394(5) Uani 1 1 d . . . . .
O113 O 0.1107(2) 0.30475(15) -0.04074(11) 0.0793(7) Uani 1 1 d . . . . .
C78 C 0.07487(17) 0.48022(14) 0.63038(10) 0.0399(5) Uani 1 1 d . . . . .
C59 C 0.33966(17) 0.41922(15) 0.53050(10) 0.0411(5) Uani 1 1 d . . . . .
H59 H 0.318152 0.376201 0.552920 0.049 Uiso 1 1 calc R U . . .
C116 C 0.20236(16) 0.63310(14) 0.42048(10) 0.0382(5) Uani 1 1 d . . . . .
C61 C 0.38639(16) 0.46648(14) 0.44045(10) 0.0391(5) Uani 1 1 d . . . . .
C83 C 0.15826(17) 0.55186(14) 0.44042(10) 0.0381(5) Uani 1 1 d . . . . .
C124 C 0.28472(18) 0.77373(14) 0.44548(10) 0.0403(5) Uani 1 1 d . . . . .
C79 C 0.07016(17) 0.51706(15) 0.68794(11) 0.0419(5) Uani 1 1 d . . . . .
C66 C 0.39623(17) 0.54885(14) 0.46922(10) 0.0398(5) Uani 1 1 d . . . . .
C75 C 0.08947(18) 0.41593(14) 0.51527(11) 0.0424(5) Uani 1 1 d . . . . .
H75 H 0.094131 0.393347 0.476588 0.051 Uiso 1 1 calc R U . . .
C60 C 0.35822(17) 0.40137(14) 0.47448(10) 0.0403(5) Uani 1 1 d . . . . .
C19 C 0.33804(18) 0.52103(15) 0.61692(11) 0.0439(5) Uani 1 1 d . . . . .
C90 C 0.12157(17) 0.74041(15) 0.66443(11) 0.0418(5) Uani 1 1 d . . . . .
C62 C 0.40534(17) 0.45775(15) 0.38094(10) 0.0410(5) Uani 1 1 d . . . . .
C117 C 0.20419(18) 0.63307(15) 0.35983(10) 0.0416(5) Uani 1 1 d . . . . .
H117 H 0.176187 0.582589 0.331552 0.050 Uiso 1 1 calc R U . . .
C118 C 0.24714(19) 0.70727(15) 0.34239(10) 0.0426(5) Uani 1 1 d . . . . .
C80 C 0.08345(17) 0.60102(15) 0.69939(10) 0.0418(5) Uani 1 1 d . . . . .
H80 H 0.077606 0.626628 0.736886 0.050 Uiso 1 1 calc R U . . .
C65 C 0.42370(18) 0.61711(15) 0.43970(11) 0.0436(5) Uani 1 1 d . . . . .
H65 H 0.429846 0.671192 0.458988 0.052 Uiso 1 1 calc R U . . .
C14 C 0.36185(17) 0.72885(15) 0.69854(10) 0.0425(5) Uani 1 1 d . . . . .
C119 C 0.28892(19) 0.78208(15) 0.38582(11) 0.0438(5) Uani 1 1 d . . . . .
C6 C 0.37446(17) 0.84444(15) 0.65580(11) 0.0442(5) Uani 1 1 d . . . . .
C13 C 0.35132(17) 0.64208(16) 0.69219(11) 0.0433(5) Uani 1 1 d . . . . .
C49 C 0.39585(18) 0.35760(16) 0.29159(11) 0.0443(5) Uani 1 1 d . . . . .
C8 C 0.38452(19) 0.86030(16) 0.76071(11) 0.0477(6) Uani 1 1 d . . . . .
C128 C 0.13105(19) 0.20779(16) 0.23101(11) 0.0474(6) Uani 1 1 d . . . . .
C123 C 0.33218(19) 0.84599(14) 0.49166(11) 0.0443(5) Uani 1 1 d . . . . .
C7 C 0.38785(19) 0.89595(16) 0.71091(11) 0.0475(6) Uani 1 1 d . . . . .
H7 H 0.398918 0.954019 0.713324 0.057 Uiso 1 1 calc R U . . .
C134 C 0.13791(18) 0.31357(16) 0.31277(11) 0.0467(6) Uani 1 1 d . . . . .
C9 C 0.37017(18) 0.77375(16) 0.75624(11) 0.0462(5) Uani 1 1 d . . . . .
C77 C 0.05557(19) 0.39331(15) 0.61279(11) 0.0448(5) Uani 1 1 d . . . . .
H77 H 0.038339 0.356361 0.640085 0.054 Uiso 1 1 calc R U . . .
C43 C 0.38646(18) 0.26774(16) 0.27226(11) 0.0453(5) Uani 1 1 d . . . . .
C44 C 0.38789(19) 0.24191(16) 0.21314(11) 0.0470(5) Uani 1 1 d . . . . .
H44 H 0.396145 0.280257 0.186186 0.056 Uiso 1 1 calc R U . . .
C63 C 0.4323(2) 0.52672(16) 0.35431(11) 0.0472(5) Uani 1 1 d . . . . .
H63 H 0.445053 0.520531 0.315101 0.057 Uiso 1 1 calc R U . . .
C45 C 0.37698(19) 0.15850(17) 0.19406(11) 0.0487(6) Uani 1 1 d . . . . .
C39 C 0.4107(2) 0.21908(19) 0.05665(10) 0.0550(7) Uani 1 1 d . . . . .
C133 C 0.12681(18) 0.22874(16) 0.29206(11) 0.0467(6) Uani 1 1 d . . . . .
C76 C 0.06182(19) 0.36330(15) 0.55691(11) 0.0463(5) Uani 1 1 d . . . . .
H76 H 0.047102 0.304906 0.545432 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3738(2) 0.88448(15) 0.60152(11) 0.0478(6) Uani 1 1 d . . . . .
C11 C 0.3538(2) 0.64914(18) 0.79761(12) 0.0524(6) Uani 1 1 d . . . . .
H11 H 0.350793 0.621473 0.830977 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1769(2) 0.40340(17) 0.17394(11) 0.0502(6) Uani 1 1 d . . . . .
C129 C 0.1160(2) 0.12223(17) 0.20807(11) 0.0503(6) Uani 1 1 d . . . . .
C64 C 0.44155(19) 0.60615(16) 0.38362(11) 0.0467(5) Uani 1 1 d . . . . .
H64 H 0.460476 0.652802 0.364084 0.056 Uiso 1 1 calc R U . . .
C95 C 0.12860(19) 0.03797(16) 0.05218(11) 0.0473(6) Uani 1 1 d . . . . .
C135 C 0.15157(19) 0.36932(16) 0.27439(11) 0.0470(6) Uani 1 1 d . . . . .
H135 H 0.156557 0.425568 0.287122 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3659(2) 0.73221(18) 0.80573(11) 0.0504(6) Uani 1 1 d . . . . .
H10 H 0.371463 0.761907 0.844310 0.060 Uiso 1 1 calc R U . . .
C122 C 0.3741(2) 0.92299(16) 0.47668(12) 0.0525(6) Uani 1 1 d . . . . .
H122 H 0.402914 0.971411 0.506839 0.063 Uiso 1 1 calc R U . . .
C103 C 0.11493(19) 0.10097(16) -0.02899(12) 0.0486(6) Uani 1 1 d . . . . .
C136 C 0.15813(19) 0.34168(16) 0.21555(11) 0.0478(6) Uani 1 1 d . . . . .
C96 C 0.1460(2) -0.02966(17) 0.02036(12) 0.0509(6) Uani 1 1 d . . . . .
H96 H 0.156324 -0.073330 0.039477 0.061 Uiso 1 1 calc R U . . .
C69 C 0.3219(2) 0.17708(15) 0.44654(12) 0.0503(6) Uani 1 1 d . . . . .
H69 H 0.293926 0.172073 0.403259 0.060 Uiso 1 1 calc R U . . .
C86 C 0.0583(2) 0.50156(17) 0.78832(11) 0.0517(6) Uani 1 1 d . . . . .
H86A H -0.000805 0.519020 0.791069 0.062 Uiso 1 1 calc R U . . .
H86B H 0.119523 0.551386 0.801920 0.062 Uiso 1 1 calc R U . . .
C68 C 0.3132(2) 0.25574(15) 0.47995(12) 0.0474(5) Uani 1 1 d . . . . .
H68A H 0.242023 0.247662 0.481086 0.057 Uiso 1 1 calc R U . . .
H68B H 0.351463 0.268190 0.521472 0.057 Uiso 1 1 calc R U . . .
C70 C 0.4306(2) 0.18195(16) 0.45312(12) 0.0520(6) Uani 1 1 d . . . . .
H70A H 0.468646 0.231774 0.439042 0.078 Uiso 1 1 calc R U . . .
H70B H 0.434357 0.132011 0.429410 0.078 Uiso 1 1 calc R U . . .
H70C H 0.458963 0.185228 0.495159 0.078 Uiso 1 1 calc R U . . .
C41 C 0.3786(2) 0.12669(18) 0.12999(11) 0.0515(6) Uani 1 1 d . . . . .
H41A H 0.446586 0.125770 0.127464 0.062 Uiso 1 1 calc R U . . .
H41B H 0.331049 0.068772 0.117430 0.062 Uiso 1 1 calc R U . . .
C102 C 0.1007(2) 0.16705(16) -0.05773(13) 0.0525(6) Uani 1 1 d . . . . .
C47 C 0.3656(2) 0.13770(17) 0.29377(12) 0.0532(6) Uani 1 1 d . . . . .
H47 H 0.357932 0.100692 0.321656 0.064 Uiso 1 1 calc R U . . .
C34 C 0.3826(2) 0.28963(19) 0.03418(11) 0.0565(7) Uani 1 1 d . . . . .
C46 C 0.3647(2) 0.10595(17) 0.23536(12) 0.0522(6) Uani 1 1 d . . . . .
H46 H 0.355781 0.048521 0.223915 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3456(2) 0.60317(17) 0.74086(11) 0.0494(6) Uani 1 1 d . . . . .
H12 H 0.336143 0.545171 0.736398 0.059 Uiso 1 1 calc R U . . .
C120 C 0.3340(2) 0.86176(17) 0.37189(13) 0.0534(6) Uani 1 1 d . . . . .
H120 H 0.336324 0.867932 0.331688 0.064 Uiso 1 1 calc R U . . .
C132 C 0.1122(2) 0.16747(17) 0.32843(12) 0.0520(6) Uani 1 1 d . . . . .
H132 H 0.110992 0.181947 0.369302 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3041(2) 0.38630(19) 0.04789(11) 0.0558(7) Uani 1 1 d . . . . .
C104 C 0.1262(2) 0.03657(16) 0.11664(12) 0.0523(6) Uani 1 1 d . . . . .
C97 C 0.1478(2) -0.03087(17) -0.03863(12) 0.0540(6) Uani 1 1 d . . . . .
C27 C 0.2456(2) 0.42132(18) 0.08196(12) 0.0558(7) Uani 1 1 d . . . . .
C130 C 0.1010(2) 0.06364(17) 0.24409(12) 0.0569(7) Uani 1 1 d . . . . .
H130 H 0.091488 0.007211 0.228411 0.068 Uiso 1 1 calc R U . . .
C98 C 0.1317(2) 0.03574(18) -0.06608(13) 0.0545(6) Uani 1 1 d . . . . .
C92 C 0.1368(2) 0.85562(16) 0.73767(14) 0.0559(7) Uani 1 1 d . . . . .
H92A H 0.078459 0.868162 0.718482 0.084 Uiso 1 1 calc R U . . .
H92B H 0.196703 0.887986 0.724478 0.084 Uiso 1 1 calc R U . . .
H92C H 0.146336 0.870464 0.781059 0.084 Uiso 1 1 calc R U . . .
C131 C 0.0998(2) 0.08701(18) 0.30478(12) 0.0562(7) Uani 1 1 d . . . . .
H131 H 0.090047 0.045890 0.329619 0.067 Uiso 1 1 calc R U . . .
C87 C 0.0609(2) 0.43649(19) 0.82707(13) 0.0589(7) Uani 1 1 d . . . . .
H87 H 0.002861 0.384362 0.809416 0.071 Uiso 1 1 calc R U . . .
C121 C 0.3741(2) 0.92951(17) 0.41643(13) 0.0576(7) Uani 1 1 d . . . . .
H121 H 0.403012 0.982946 0.406544 0.069 Uiso 1 1 calc R U . . .
C126 C 0.2267(3) 0.64196(19) 0.24272(12) 0.0633(8) Uani 1 1 d . . . . .
H12A H 0.238861 0.656360 0.204037 0.095 Uiso 1 1 calc R U . . .
H12B H 0.154980 0.612328 0.239437 0.095 Uiso 1 1 calc R U . . .
H12C H 0.264913 0.606015 0.254826 0.095 Uiso 1 1 calc R U . . .
C28 C 0.2247(3) 0.4903(2) 0.06855(14) 0.0668(8) Uani 1 1 d . . . . .
H28 H 0.186368 0.513402 0.091103 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3388(3) 0.4254(2) 0.00064(12) 0.0633(8) Uani 1 1 d . . . . .
C109 C 0.1971(3) -0.2194(2) -0.09570(14) 0.0646(8) Uani 1 1 d . . . . .
H109 H 0.240967 -0.191579 -0.122297 0.078 Uiso 1 1 calc R U . . .
C108 C 0.1938(3) -0.15328(19) -0.04690(13) 0.0601(7) Uani 1 1 d . . . . .
H10A H 0.145167 -0.178915 -0.022567 0.072 Uiso 1 1 calc R U . . .
H10B H 0.260724 -0.126961 -0.020456 0.072 Uiso 1 1 calc R U . . .
C101 C 0.1044(2) 0.1691(2) -0.11644(14) 0.0616(7) Uani 1 1 d . . . . .
H101 H 0.096180 0.214899 -0.133521 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3987(3) 0.3886(2) -0.03126(12) 0.0669(8) Uani 1 1 d . . . . .
C33 C 0.4209(3) 0.3223(2) -0.01337(12) 0.0629(8) Uani 1 1 d . . . . .
H33 H 0.461999 0.298586 -0.032950 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4095(3) 0.98985(19) 0.82227(13) 0.0654(8) Uani 1 1 d . . . . .
H22A H 0.355321 0.999119 0.794771 0.079 Uiso 1 1 calc R U . . .
H22B H 0.474244 1.018791 0.811463 0.079 Uiso 1 1 calc R U . . .
C99 C 0.1329(3) 0.0388(2) -0.12706(14) 0.0701(9) Uani 1 1 d . . . . .
H99 H 0.142832 -0.005705 -0.151234 0.084 Uiso 1 1 calc R U . . .
C88 C 0.1570(3) 0.4161(2) 0.82904(15) 0.0700(8) Uani 1 1 d . . . . .
H88A H 0.214596 0.465905 0.848121 0.105 Uiso 1 1 calc R U . . .
H88B H 0.163540 0.398185 0.788340 0.105 Uiso 1 1 calc R U . . .
H88C H 0.155051 0.371133 0.851923 0.105 Uiso 1 1 calc R U . . .
C71 C 0.2592(3) 0.10109(18) 0.46839(17) 0.0705(8) Uani 1 1 d . . . . .
H71A H 0.284384 0.105476 0.511056 0.106 Uiso 1 1 calc R U . . .
H71B H 0.263863 0.050295 0.446384 0.106 Uiso 1 1 calc R U . . .
H71C H 0.189034 0.098613 0.461794 0.106 Uiso 1 1 calc R U . . .
C30 C 0.3165(3) 0.4961(2) -0.01234(14) 0.0742(9) Uani 1 1 d . . . . .
H30 H 0.339937 0.522478 -0.043837 0.089 Uiso 1 1 calc R U . . .
C89 C 0.0484(3) 0.4686(2) 0.88895(15) 0.0734(9) Uani 1 1 d . . . . .
H89A H 0.047482 0.426267 0.914142 0.110 Uiso 1 1 calc R U . . .
H89B H -0.014840 0.480219 0.885654 0.110 Uiso 1 1 calc R U . . .
H89C H 0.104483 0.520023 0.906804 0.110 Uiso 1 1 calc R U . . .
C100 C 0.1205(3) 0.1033(2) -0.15154(15) 0.0756(9) Uani 1 1 d . . . . .
H100 H 0.122470 0.104475 -0.192422 0.091 Uiso 1 1 calc R U . . .
C110 C 0.0922(3) -0.2665(2) -0.13273(15) 0.0776(10) Uani 1 1 d . . . . .
H11A H 0.049324 -0.295905 -0.107393 0.116 Uiso 1 1 calc R U . . .
H11B H 0.096034 -0.306942 -0.165299 0.116 Uiso 1 1 calc R U . . .
H11C H 0.063830 -0.226762 -0.149335 0.116 Uiso 1 1 calc R U . . .
C29 C 0.2599(3) 0.5271(2) 0.02132(15) 0.0783(10) Uani 1 1 d . . . . .
H29 H 0.244279 0.574797 0.012244 0.094 Uiso 1 1 calc R U . . .
C111 C 0.2441(3) -0.2769(2) -0.06557(17) 0.0759(9) Uani 1 1 d . . . . .
H11D H 0.314166 -0.245390 -0.046583 0.114 Uiso 1 1 calc R U . . .
H11E H 0.241420 -0.323622 -0.095506 0.114 Uiso 1 1 calc R U . . .
H11F H 0.206891 -0.298413 -0.035306 0.114 Uiso 1 1 calc R U . . .
C53 C 0.4882(6) 0.3885(6) -0.1111(3) 0.0562(16) Uani 0.627(9) 1 d . . P B 1
H53A H 0.449651 0.328683 -0.126409 0.067 Uiso 0.627(9) 1 calc R U P B 1
H53B H 0.551718 0.393368 -0.084488 0.067 Uiso 0.627(9) 1 calc R U P B 1
C25 C 0.4166(6) 1.1168(3) 0.88824(19) 0.129(2) Uani 1 1 d . . . . .
H25A H 0.486218 1.151882 0.890569 0.194 Uiso 1 1 calc R U . . .
H25B H 0.393241 1.134798 0.923589 0.194 Uiso 1 1 calc R U . . .
H25C H 0.374137 1.122034 0.852355 0.194 Uiso 1 1 calc R U . . .
C56 C 0.5752(4) 0.4028(4) -0.1962(2) 0.0637(16) Uani 0.627(9) 1 d . . P B 1
H56A H 0.636480 0.407055 -0.168458 0.096 Uiso 0.627(9) 1 calc R U P B 1
H56B H 0.592991 0.435434 -0.227452 0.096 Uiso 0.627(9) 1 calc R U P B 1
H56C H 0.539150 0.344148 -0.214328 0.096 Uiso 0.627(9) 1 calc R U P B 1
C54 C 0.5085(5) 0.4366(4) -0.1625(2) 0.0600(16) Uani 0.627(9) 1 d . . P B 1
H54 H 0.544748 0.497112 -0.145590 0.072 Uiso 0.627(9) 1 calc R U P B 1
C55 C 0.4100(6) 0.4276(8) -0.2053(4) 0.103(3) Uani 0.627(9) 1 d . . P B 1
H55A H 0.375352 0.368705 -0.223254 0.154 Uiso 0.627(9) 1 calc R U P B 1
H55B H 0.425407 0.460459 -0.236762 0.154 Uiso 0.627(9) 1 calc R U P B 1
H55C H 0.366731 0.447993 -0.182999 0.154 Uiso 0.627(9) 1 calc R U P B 1
C2 C 0.1926(6) 0.8309(4) 0.1626(5) 0.231(6) Uani 1 1 d D . . . .
H2A H 0.183259 0.879367 0.145186 0.277 Uiso 0.583(5) 1 calc R U P A 1
H2B H 0.154948 0.863665 0.142250 0.277 Uiso 0.417(5) 1 calc R U P A 2
C23 C 0.4106(6) 1.0249(3) 0.88544(18) 0.126(2) Uani 1 1 d . . . . .
H23 H 0.344924 0.993519 0.895078 0.151 Uiso 1 1 calc R U . . .
C24 C 0.4885(9) 1.0160(4) 0.9285(2) 0.223(5) Uani 1 1 d . . . . .
H24A H 0.544269 1.013262 0.909437 0.268 Uiso 1 1 calc R U . . .
H24B H 0.462115 0.964585 0.944243 0.268 Uiso 1 1 calc R U . . .
H24C H 0.512247 1.064055 0.961161 0.268 Uiso 1 1 calc R U . . .
O52A O 0.4135(16) 0.4148(10) -0.0738(7) 0.107(7) Uani 0.373(9) 1 d . . P B 2
C53A C 0.4445(19) 0.3742(16) -0.1241(8) 0.111(8) Uani 0.373(9) 1 d . . P B 2
H53C H 0.516661 0.381990 -0.111971 0.133 Uiso 0.373(9) 1 calc R U P B 2
H53D H 0.407231 0.313483 -0.130933 0.133 Uiso 0.373(9) 1 calc R U P B 2
C54A C 0.4301(12) 0.4025(8) -0.1789(6) 0.082(3) Uani 0.373(9) 1 d . . P B 2
H54A H 0.356507 0.390806 -0.192056 0.098 Uiso 0.373(9) 1 calc R U P B 2
C56A C 0.4630(17) 0.3512(14) -0.2262(7) 0.151(8) Uani 0.373(9) 1 d . . P B 2
H56D H 0.530818 0.351542 -0.210773 0.227 Uiso 0.373(9) 1 calc R U P B 2
H56E H 0.462716 0.375895 -0.262457 0.227 Uiso 0.373(9) 1 calc R U P B 2
H56F H 0.416376 0.293554 -0.235616 0.227 Uiso 0.373(9) 1 calc R U P B 2
C55A C 0.4752(16) 0.4852(12) -0.1702(8) 0.121(6) Uani 0.373(9) 1 d . . P B 2
H55D H 0.543724 0.499998 -0.147252 0.181 Uiso 0.373(9) 1 calc R U P B 2
H55E H 0.437567 0.512840 -0.148195 0.181 Uiso 0.373(9) 1 calc R U P B 2
H55F H 0.477483 0.503337 -0.208856 0.181 Uiso 0.373(9) 1 calc R U P B 2
Cl4A Cl 0.3056(4) 0.8722(3) 0.1295(4) 0.218(5) Uani 0.417(5) 1 d 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
C60 O67 C68 118.19(18) . . ?
C79 O85 C86 117.72(19) . . ?
C90 O91 C92 116.3(2) . . ?
C118 O125 C126 116.4(2) . . ?
C8 O21 C22 116.6(2) . . ?
C83 N82 C74 130.87(19) . . ?
C116 N115 C124 117.0(2) . . ?
C81 N72 C73 116.7(2) . . ?
C58 N57 C66 117.59(19) . . ?
C19 N18 C13 127.3(2) . . ?
C97 O107 C108 116.8(2) . . ?
C49 N51 C62 126.6(2) . . ?
C6 N5 C14 117.1(2) . . ?
C15 N17 C123 128.3(2) . . ?
C47 N48 C43 116.5(2) . . ?
C39 N40 C41 124.1(2) . . ?
C136 N127 C128 117.1(2) . . ?
C95 N94 C103 117.0(2) . . ?
C104 N106 C129 127.1(2) . . ?
C37 N36 C27 129.1(2) . . ?
C34 N35 C26 117.0(3) . . ?
O114 N112 O113 123.6(3) . . ?
O114 N112 C102 120.3(3) . . ?
O113 N112 C102 116.0(3) . . ?
N72 C73 C74 117.1(2) . . ?
N72 C73 C78 123.7(2) . . ?
C78 C73 C74 119.3(2) . . ?
N82 C74 C73 114.48(19) . . ?
C75 C74 N82 125.3(2) . . ?
C75 C74 C73 120.2(2) . . ?
C53 O52 C32 112.0(7) . . ?
N57 C58 C59 125.0(2) . . ?
N57 C58 C19 117.9(2) . . ?
C59 C58 C19 117.1(2) . . ?
N72 C81 C90 114.7(2) . . ?
N72 C81 C80 124.9(2) . . ?
C80 C81 C90 120.4(2) . . ?
C73 C78 C79 117.1(2) . . ?
C73 C78 C77 119.3(2) . . ?
C77 C78 C79 123.6(2) . . ?
C60 C59 C58 118.4(2) . . ?
N115 C116 C83 116.4(2) . . ?
N115 C116 C117 124.6(2) . . ?
C117 C116 C83 118.97(19) . . ?
C60 C61 C66 115.9(2) . . ?
C60 C61 C62 126.7(2) . . ?
C62 C61 C66 117.4(2) . . ?
O84 C83 N82 125.7(2) . . ?
O84 C83 C116 120.3(2) . . ?
N82 C83 C116 114.00(18) . . ?
N115 C124 C119 123.7(2) . . ?
N115 C124 C123 117.2(2) . . ?
C119 C124 C123 119.0(2) . . ?
O85 C79 C78 115.8(2) . . ?
O85 C79 C80 125.0(2) . . ?
C80 C79 C78 119.2(2) . . ?
N57 C66 C61 123.2(2) . . ?
N57 C66 C65 116.4(2) . . ?
C65 C66 C61 120.5(2) . . ?
C74 C75 C76 119.1(2) . . ?
O67 C60 C59 122.7(2) . . ?
O67 C60 C61 117.4(2) . . ?
C59 C60 C61 119.9(2) . . ?
O20 C19 N18 125.3(2) . . ?
O20 C19 C58 121.8(2) . . ?
N18 C19 C58 112.9(2) . . ?
O91 C90 C81 110.6(2) . . ?
O93 C90 O91 124.2(2) . . ?
O93 C90 C81 125.2(2) . . ?
N51 C62 C61 120.0(2) . . ?
C63 C62 N51 120.3(2) . . ?
C63 C62 C61 119.7(2) . . ?
C118 C117 C116 118.5(2) . . ?
O125 C118 C117 125.5(2) . . ?
O125 C118 C119 114.8(2) . . ?
C117 C118 C119 119.6(2) . . ?
C79 C80 C81 118.3(2) . . ?
C64 C65 C66 120.3(2) . . ?
N5 C14 C13 118.1(2) . . ?
N5 C14 C9 123.2(2) . . ?
C9 C14 C13 118.8(2) . . ?
C124 C119 C118 116.6(2) . . ?
C124 C119 C120 119.8(2) . . ?
C120 C119 C118 123.6(2) . . ?
N5 C6 C7 124.8(2) . . ?
N5 C6 C15 118.1(2) . . ?
C7 C6 C15 117.1(2) . . ?
N18 C13 C14 115.8(2) . . ?
C12 C13 N18 124.3(2) . . ?
C12 C13 C14 119.9(2) . . ?
O50 C49 N51 126.2(2) . . ?
O50 C49 C43 119.7(2) . . ?
N51 C49 C43 114.1(2) . . ?
O21 C8 C7 124.5(2) . . ?
O21 C8 C9 115.6(2) . . ?
C7 C8 C9 119.9(2) . . ?
N127 C128 C133 123.9(2) . . ?
N127 C128 C129 118.4(2) . . ?
C133 C128 C129 117.7(3) . . ?
N17 C123 C124 114.9(2) . . ?
C122 C123 N17 125.4(2) . . ?
C122 C123 C124 119.7(2) . . ?
C8 C7 C6 118.3(2) . . ?
O137 C134 C133 115.5(2) . . ?
O137 C134 C135 124.9(2) . . ?
C135 C134 C133 119.7(2) . . ?
C8 C9 C14 116.7(2) . . ?
C10 C9 C14 120.0(2) . . ?
C10 C9 C8 123.3(2) . . ?
C76 C77 C78 119.8(2) . . ?
N48 C43 C49 118.2(2) . . ?
N48 C43 C44 124.0(2) . . ?
C44 C43 C49 117.8(2) . . ?
C43 C44 C45 118.7(3) . . ?
C62 C63 C64 121.5(2) . . ?
C44 C45 C41 121.1(3) . . ?
C46 C45 C44 117.8(2) . . ?
C46 C45 C41 121.2(2) . . ?
O42 C39 N40 124.8(3) . . ?
O42 C39 C34 120.6(3) . . ?
N40 C39 C34 114.6(2) . . ?
C134 C133 C128 116.3(2) . . ?
C132 C133 C128 120.4(2) . . ?
C132 C133 C134 123.3(2) . . ?
C77 C76 C75 122.2(2) . . ?
O16 C15 N17 124.5(3) . . ?
O16 C15 C6 121.2(2) . . ?
N17 C15 C6 114.3(2) . . ?
C10 C11 C12 121.7(3) . . ?
O38 C37 N36 125.2(3) . . ?
O38 C37 C136 121.7(2) . . ?
N36 C37 C136 113.1(2) . . ?
N106 C129 C128 114.5(2) . . ?
C130 C129 N106 124.7(2) . . ?
C130 C129 C128 120.8(2) . . ?
C65 C64 C63 120.7(2) . . ?
N94 C95 C96 125.4(3) . . ?
N94 C95 C104 118.0(2) . . ?
C96 C95 C104 116.6(2) . . ?
C134 C135 C136 118.7(2) . . ?
C11 C10 C9 119.5(2) . . ?
C123 C122 C121 119.6(2) . . ?
N94 C103 C102 121.7(2) . . ?
N94 C103 C98 122.9(3) . . ?
C98 C103 C102 115.4(3) . . ?
N127 C136 C37 116.9(2) . . ?
N127 C136 C135 124.2(3) . . ?
C135 C136 C37 118.9(2) . . ?
C97 C96 C95 118.2(3) . . ?
C70 C69 C68 111.1(2) . . ?
C70 C69 C71 111.8(2) . . ?
C71 C69 C68 109.4(2) . . ?
O85 C86 C87 108.3(2) . . ?
O67 C68 C69 108.5(2) . . ?
N40 C41 C45 111.5(2) . . ?
C103 C102 N112 120.9(3) . . ?
C101 C102 N112 116.3(3) . . ?
C101 C102 C103 122.7(2) . . ?
N48 C47 C46 123.6(3) . . ?
N35 C34 C39 115.7(3) . . ?
N35 C34 C33 124.4(3) . . ?
C33 C34 C39 119.9(2) . . ?
C45 C46 C47 119.5(2) . . ?
C13 C12 C11 120.2(2) . . ?
C121 C120 C119 119.6(3) . . ?
C131 C132 C133 119.7(2) . . ?
N35 C26 C27 117.6(3) . . ?
N35 C26 C31 123.9(3) . . ?
C31 C26 C27 118.4(3) . . ?
O105 C104 N106 123.9(3) . . ?
O105 C104 C95 121.1(2) . . ?
N106 C104 C95 115.0(2) . . ?
O107 C97 C96 125.1(3) . . ?
O107 C97 C98 115.4(2) . . ?
C96 C97 C98 119.4(2) . . ?
N36 C27 C26 114.4(2) . . ?
C28 C27 N36 125.4(3) . . ?
C28 C27 C26 120.2(3) . . ?
C129 C130 C131 119.9(2) . . ?
C103 C98 C97 117.0(3) . . ?
C99 C98 C103 120.4(3) . . ?
C99 C98 C97 122.5(2) . . ?
C132 C131 C130 121.4(3) . . ?
C86 C87 C88 110.8(3) . . ?
C86 C87 C89 108.5(2) . . ?
C88 C87 C89 112.2(3) . . ?
C120 C121 C122 122.1(3) . . ?
C27 C28 C29 119.8(3) . . ?
C26 C31 C32 116.1(3) . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 C32 123.5(3) . . ?
C108 C109 C110 110.4(3) . . ?
C108 C109 C111 107.3(3) . . ?
C110 C109 C111 112.5(3) . . ?
O107 C108 C109 108.2(2) . . ?
C102 C101 C100 120.1(3) . . ?
C31 C32 O52 114.4(4) . . ?
C33 C32 O52 126.3(4) . . ?
C33 C32 C31 119.3(3) . . ?
O52A C32 C31 113.5(8) . . ?
O52A C32 C33 126.7(7) . . ?
C32 C33 C34 119.2(3) . . ?
O21 C22 C23 109.7(3) . . ?
C100 C99 C98 121.5(3) . . ?
C29 C30 C31 119.0(3) . . ?
C99 C100 C101 119.8(3) . . ?
C30 C29 C28 122.2(3) . . ?
O52 C53 C54 103.7(7) . . ?
C53 C54 C55 111.5(6) . . ?
C56 C54 C53 108.3(5) . . ?
C56 C54 C55 110.0(5) . . ?
Cl1 C2 Cl4A 93.2(4) . . ?
Cl4 C2 Cl1 116.4(3) . . ?
Cl4 C2 Cl3 111.8(6) . . ?
Cl3 C2 Cl1 104.8(4) . . ?
Cl3 C2 Cl4A 159.4(7) . . ?
C22 C23 C25 108.1(3) . . ?
C24 C23 C22 113.7(5) . . ?
C24 C23 C25 112.1(5) . . ?
C32 O52A C53A 125.8(15) . . ?
C54A C53A O52A 116.7(15) . . ?
C53A C54A C56A 109.2(14) . . ?
C55A C54A C53A 109.3(16) . . ?
C55A C54A C56A 115.6(14) . . ?
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
Cl1 C2 1.849(9) . ?
O84 C83 1.235(3) . ?
O67 C60 1.356(3) . ?
O67 C68 1.437(3) . ?
O85 C79 1.342(3) . ?
O85 C86 1.447(3) . ?
O91 C90 1.348(3) . ?
O91 C92 1.443(3) . ?
O20 C19 1.217(3) . ?
O50 C49 1.219(3) . ?
O137 C134 1.345(3) . ?
O93 C90 1.190(3) . ?
O125 C118 1.345(3) . ?
O125 C126 1.438(3) . ?
O21 C8 1.364(3) . ?
O21 C22 1.433(4) . ?
O38 C37 1.221(3) . ?
Cl4 C2 1.651(9) . ?
N82 C74 1.390(3) . ?
N82 C83 1.342(3) . ?
Cl3 C2 1.739(8) . ?
N115 C116 1.319(3) . ?
N115 C124 1.357(3) . ?
N72 C73 1.363(3) . ?
N72 C81 1.317(3) . ?
O42 C39 1.236(3) . ?
O105 C104 1.223(3) . ?
N57 C58 1.309(3) . ?
N57 C66 1.366(3) . ?
N18 C19 1.365(3) . ?
N18 C13 1.401(3) . ?
O107 C97 1.344(3) . ?
O107 C108 1.450(4) . ?
O16 C15 1.224(3) . ?
N51 C62 1.415(3) . ?
N51 C49 1.357(3) . ?
N5 C14 1.360(3) . ?
N5 C6 1.318(3) . ?
N17 C123 1.393(3) . ?
N17 C15 1.351(3) . ?
N48 C43 1.341(4) . ?
N48 C47 1.337(3) . ?
N40 C39 1.326(4) . ?
N40 C41 1.446(4) . ?
N127 C128 1.351(4) . ?
N127 C136 1.326(3) . ?
N94 C95 1.319(3) . ?
N94 C103 1.357(4) . ?
N106 C129 1.405(3) . ?
N106 C104 1.357(3) . ?
N36 C37 1.354(3) . ?
N36 C27 1.396(4) . ?
O114 N112 1.187(4) . ?
N35 C34 1.332(3) . ?
N35 C26 1.355(4) . ?
N112 O113 1.247(3) . ?
N112 C102 1.462(3) . ?
C73 C74 1.428(3) . ?
C73 C78 1.411(3) . ?
C74 C75 1.382(3) . ?
O52 C32 1.448(9) . ?
O52 C53 1.448(13) . ?
C58 C59 1.408(3) . ?
C58 C19 1.517(3) . ?
C81 C90 1.513(3) . ?
C81 C80 1.407(3) . ?
C78 C79 1.421(3) . ?
C78 C77 1.421(3) . ?
C59 C60 1.377(3) . ?
C116 C83 1.496(3) . ?
C116 C117 1.403(3) . ?
C61 C66 1.440(3) . ?
C61 C60 1.430(3) . ?
C61 C62 1.439(3) . ?
C124 C119 1.409(3) . ?
C124 C123 1.438(3) . ?
C79 C80 1.377(3) . ?
C66 C65 1.403(4) . ?
C75 C76 1.411(4) . ?
C62 C63 1.372(4) . ?
C117 C118 1.365(4) . ?
C118 C119 1.426(3) . ?
C65 C64 1.359(4) . ?
C14 C13 1.433(3) . ?
C14 C9 1.424(3) . ?
C119 C120 1.414(4) . ?
C6 C7 1.408(3) . ?
C6 C15 1.497(4) . ?
C13 C12 1.372(4) . ?
C49 C43 1.508(3) . ?
C8 C7 1.364(4) . ?
C8 C9 1.420(4) . ?
C128 C133 1.427(3) . ?
C128 C129 1.434(3) . ?
C123 C122 1.377(4) . ?
C134 C133 1.425(3) . ?
C134 C135 1.368(4) . ?
C9 C10 1.414(4) . ?
C77 C76 1.356(3) . ?
C43 C44 1.388(3) . ?
C44 C45 1.396(3) . ?
C63 C64 1.402(3) . ?
C45 C41 1.519(3) . ?
C45 C46 1.380(4) . ?
C39 C34 1.510(4) . ?
C133 C132 1.405(4) . ?
C11 C10 1.364(4) . ?
C11 C12 1.413(3) . ?
C37 C136 1.501(4) . ?
C129 C130 1.364(4) . ?
C95 C96 1.406(3) . ?
C95 C104 1.495(4) . ?
C135 C136 1.410(3) . ?
C122 C121 1.407(4) . ?
C103 C102 1.429(4) . ?
C103 C98 1.428(3) . ?
C96 C97 1.363(4) . ?
C69 C68 1.521(3) . ?
C69 C70 1.515(4) . ?
C69 C71 1.523(4) . ?
C86 C87 1.515(4) . ?
C102 C101 1.367(4) . ?
C47 C46 1.388(4) . ?
C34 C33 1.399(4) . ?
C120 C121 1.360(4) . ?
C132 C131 1.366(4) . ?
C26 C27 1.444(4) . ?
C26 C31 1.419(4) . ?
C97 C98 1.430(4) . ?
C27 C28 1.363(4) . ?
C130 C131 1.414(4) . ?
C98 C99 1.416(4) . ?
C87 C88 1.518(4) . ?
C87 C89 1.525(4) . ?
C28 C29 1.404(5) . ?
C31 C32 1.448(4) . ?
C31 C30 1.399(5) . ?
C109 C108 1.516(4) . ?
C109 C110 1.523(5) . ?
C109 C111 1.528(5) . ?
C101 C100 1.406(4) . ?
C32 C33 1.363(5) . ?
C32 O52A 1.147(17) . ?
C22 C23 1.504(4) . ?
C99 C100 1.347(5) . ?
C30 C29 1.380(5) . ?
C53 C54 1.535(10) . ?
C25 C23 1.542(5) . ?
C56 C54 1.523(6) . ?
C54 C55 1.546(10) . ?
C2 Cl4A 1.869(10) . ?
C23 C24 1.433(9) . ?
O52A C53A 1.48(2) . ?
C53A C54A 1.41(2) . ?
C54A C56A 1.541(17) . ?
C54A C55A 1.34(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 0.500 863.4 261.7 ?
2 0.000 0.500 0.000 50.7 0.0 ?
