#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:34:18 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573401.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_1573401
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
'C97.57 H82.564 N16 O17.952, C H2 Cl2, 3(C2 H3 N)'
_chemical_formula_sum            'C104.52 H93.44 Cl2 N19 O17.94'
_chemical_formula_weight         1973.60
_chemical_name_systematic        AOF-isoQuinolineLinker
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-29
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2024-10-29 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.6610(10)
_cell_angle_beta                 93.9890(10)
_cell_angle_gamma                105.3540(10)
_cell_formula_units_Z            2
_cell_length_a                   13.16060(10)
_cell_length_b                   17.3713(2)
_cell_length_c                   24.3400(2)
_cell_measurement_reflns_used    56376
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.8780
_cell_measurement_theta_min      3.3840
_cell_volume                     5313.14(9)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 123.00   0.50    0.10    --   82.00  15.00-150.00   56
  2  ω    100.00 132.00   0.50    0.10    --   85.25  50.00-115.09   64
  3  ω     99.00 135.00   0.50    0.10    --   85.25  42.00  13.15   72
  4  ω     88.00 132.00   0.50    0.10    --   82.00  15.00  90.00   88
  5  ω     93.00 131.00   0.50    0.10    --   82.00  15.00 150.00   76
  6  ω     73.00 115.00   0.50    0.10    --   82.00  15.00  60.00   84
  7  ω     66.00  92.00   0.50    0.10    --   82.00  15.00 -30.00   52
  8  ω     79.00 118.00   0.50    0.10    --   82.00  15.00 -90.00   78
  9  ω    100.00 132.00   0.50    0.10    --   82.00  15.00-120.00   64
 10  ω     64.00 132.00   0.50    0.10    --   82.00  15.00-180.00  136
 11  ω    107.00 132.00   0.50    0.10    --   82.00  15.00 -30.00   50
 12  ω     80.00 106.00   0.50    0.10    --   82.00  15.00   0.00   52
 13  ω     60.00 104.00   0.50    0.10    --   57.59  15.00  30.00   88
 14  ω    101.00 127.00   0.50    0.10    --   82.00  15.00 120.00   52
 15  ω     47.00  73.00   0.50    0.10    --   82.00  15.00 150.00   52
 16  ω     46.00  71.00   0.50    0.10    --   85.25 -85.00 158.10   50
 17  ω     39.00  64.00   0.50    0.10    --   85.25-120.00 109.24   50
 18  ω     40.00  65.00   0.50    0.10    --   85.25-136.00  26.86   50
 19  ω     40.00  65.00   0.50    0.10    --   85.25-123.00   0.02   50
 20  ω     73.00 100.00   0.50    0.10    --   85.25-123.00   0.02   54
 21  ω     39.00  98.00   0.50    0.10    --   85.25-117.00  65.44  118
 22  ω     42.00  81.00   0.50    0.10    --   85.25-113.00 -92.29   78
 23  ω     39.00 101.00   0.50    0.10    --   85.25-128.00-119.37  124
 24  ω     44.00  97.00   0.50    0.10    --   85.25-114.00-150.30  106
 25  ω     47.00  73.00   0.50    0.10    --   85.25-117.00-134.38   52
 26  ω     37.00  62.00   0.50    0.10    --   82.00-111.00 -30.00   50
 27  ω     37.00  62.00   0.50    0.10    --   82.00-111.00-180.00   50
 28  ω     68.00  93.00   0.50    0.10    --   82.00-111.00   0.00   50
 29  ω     50.00  78.00   0.50    0.10    --   82.00-111.00  30.00   56
 30  ω     37.00  62.00   0.50    0.10    --   82.00-111.00 120.00   50
 31  ω     57.00  93.00   0.50    0.10    --   82.00-111.00 150.00   72
 32  ω     37.00  62.00   0.50    0.10    --   82.00-108.00 140.00   50
 33  ω     32.00  57.00   0.50    0.10    --   70.97-108.00 140.00   50
 34  ω     19.00  44.00   0.50    0.10    --   57.59-108.00 140.00   50
 35  ω     42.00  93.00   0.50    0.10    --   85.25 -97.00  68.46  102
 36  ω     43.00  92.00   0.50    0.10    --   85.25 -96.00  -2.45   98
 37  ω     16.00  44.00   0.50    0.10    --   57.59 -95.00 -30.00   56
 38  ω     68.00  93.00   0.50    0.10    --   82.00-111.00 -90.00   50
 39  ω     40.00  92.00   0.50    0.10    --   85.25-109.00-112.33  104
 40  ω     42.00  93.00   0.50    0.10    --   85.25-102.00 -71.96  102
 41  ω     40.00  90.00   0.50    0.10    --   82.00 -95.00 -60.00  100
 42  ω     39.00  64.00   0.50    0.10    --   82.00 -95.00  30.00   50
 43  ω     47.00  92.00   0.50    0.10    --   85.25 -96.00  91.08   90
 44  ω     40.00  86.00   0.50    0.10    --   82.00 -95.00 150.00   92
 45  ω     39.00  65.00   0.50    0.10    --   82.00 -95.00 120.00   52
 46  ω     49.00  82.00   0.50    0.10    --   85.25 -88.00  91.33   66
 47  ω     15.00  55.00   0.50    0.10    --   57.59 -95.00  60.00   80
 48  ω     24.00  65.00   0.50    0.10    --   57.59 -95.00-150.00   82
 49  ω     39.00  65.00   0.50    0.10    --   82.00 -95.00 -90.00   52
 50  ω     41.00  69.00   0.50    0.10    --   82.00 -72.00 -51.30   56
 51  ω     45.00  70.00   0.50    0.10    --   85.25 -76.00 -71.33   50
 52  ω    106.00 131.00   0.50    0.10    --   85.25 125.00  47.31   50
 53  ω     46.00  71.00   0.50    0.10    --   85.25 -78.00  42.86   50
 54  ω   -107.00 -65.00   0.50    0.10    --  -58.57 -15.00 -30.00   84
 55  ω    -56.00 -31.00   0.50    0.10    --  -58.57 -15.00 -30.00   50
 56  ω   -123.00 -37.00   0.50    0.10    --  -72.73 -15.00  60.00  172
 57  ω   -125.00 -39.00   0.50    0.10    --  -74.54 -15.00 150.00  172
 58  ω    -92.00 -66.00   0.50    0.10    --  -79.50 102.00 -18.39   52
 59  ω    -58.00 -33.00   0.50    0.10    --  -79.50 115.00  41.04   50
 60  ω    -64.00 -38.00   0.50    0.10    --  -72.73 125.00   0.00   52
 61  ω    -97.00 -72.00   0.50    0.10    --  -79.50 115.00  80.93   50
 62  ω    -97.00 -64.00   0.50    0.10    --  -79.50 115.00  41.04   66
 63  ω    -97.00 -72.00   0.50    0.10    --  -78.00 114.00 176.71   50
 64  ω    -64.00 -37.00   0.50    0.10    --  -79.50 115.00 -53.50   54
 65  ω    -63.00 -37.00   0.50    0.10    --  -72.73 108.00-121.00   52
 66  ω    -97.00 -66.00   0.50    0.10    --  -79.50 117.00-175.77   62
 67  ω    -97.00 -45.00   0.50    0.10    --  -78.00 114.00-154.62  104
 68  ω    -84.00 -59.00   0.50    0.10    --  -74.54 108.00-121.00   50
 69  ω    -67.00 -14.00   0.50    0.10    --  -58.57 108.00-121.00  106
 70  ω    -97.00 -71.00   0.50    0.10    --  -79.50 115.00 -53.50   52
 71  ω    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 104.06  130
;
_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      0.0357034000
_diffrn_orient_matrix_UB_12      -0.0025274000
_diffrn_orient_matrix_UB_13      0.0612734000
_diffrn_orient_matrix_UB_21      0.0296200000
_diffrn_orient_matrix_UB_22      0.0925381000
_diffrn_orient_matrix_UB_23      0.0101044000
_diffrn_orient_matrix_UB_31      -0.1128352000
_diffrn_orient_matrix_UB_32      -0.0039220000
_diffrn_orient_matrix_UB_33      0.0151496000
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            113760
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.622
_diffrn_reflns_theta_min         3.408
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69799
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             2062
_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          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.918
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         21386
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0806
_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)+(0.1312P)²+7.1535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18896
_reflns_number_total             21386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07336c2.cif
_cod_data_source_block           sw_emnd_auto
_cod_depositor_comments
'Adding full bibliography for 1573400--1573401.cif.'
_cod_database_code               1573401
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C102 H92 N16 O18'
_chemical_oxdiff_usercomment     '400um big yellow block DCM MeCN'
_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   0.794
_shelx_estimated_absorpt_t_min   0.643
_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
 Cl-C03Y = Cl1-C03Y
 1.77 with sigma of 0.02
3. Others
 Sof(O00M)=Sof(C03P)=Sof(H03Y)=Sof(H)=Sof(C03S)=Sof(H03)=Sof(H2)=Sof(HI)=
 Sof(HJ)=Sof(C040)=Sof(H04A)=Sof(H04B)=Sof(H04C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C02Z(H02Z), C038(H038), C03R(H03Z)
4.b Secondary CH2 refined with riding coordinates:
 C02V(H02A,H02E), C039(H03A,H03B), C03O(H03W,H03X), C03P(H03Y,H), C03Y(H7,HK)
4.c Aromatic/amide H refined with riding coordinates:
 N00K(H00K), N00L(H00L), N00P(H00P), N00Q(H00Q), N00T(H00T), N00V(H00V),
 N00Z(H00Z), C019(H019), C01F(H01F), C021(H021), C022(H022), C026(H026),
 C028(H028), C02B(H02B), C02C(H02C), C02D(H02D), C02J(H02J), C02L(H02L),
 C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02S(H02S), C02W(H02W), C02X(H02X), C02Y(H02Y), C030(H030), C031(H031),
 C032(H032), C033(H033), C035(H035), C036(H036), C037(H037), C03A(H03C),
 C03C(H03D), C03D(H03E), C03F(H03F), C03J(H03J)
4.d Idealised Me refined as rotating group:
 C03I(H03G,H03H,H03I), C03K(H03K,H03L,H03M), C03L(H03N,H03O,H03P), C03M(H03Q,
 H03R,H03S), C03N(H03T,H03U,H03V), C03Q(H4,HA,HB), C03T(H1,HC,HD), C03U(H5,HE,
 HF), C03V(H6,HG,HH), C03Z(H3,HL,HM), C048(H04D,H04E,H04F)
;
_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_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 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.556
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
O001 O -0.17061(13) 0.44705(11) 0.91280(7) 0.0292(4) Uani 1 1 d . . . . .
O002 O 0.10429(14) 0.45541(11) 0.66899(8) 0.0321(4) Uani 1 1 d . . . . .
Cl Cl 0.12054(16) 1.05401(10) 0.91509(14) 0.1686(12) Uani 1 1 d D . . . .
O004 O -0.19928(14) 0.70437(11) 0.40551(8) 0.0323(4) Uani 1 1 d . . . . .
O005 O 0.02688(15) 0.23138(11) 0.89461(8) 0.0338(4) Uani 1 1 d . . . . .
O006 O 0.18505(15) 0.78575(12) 0.63016(8) 0.0363(4) Uani 1 1 d . . . . .
O007 O -0.00841(15) 0.27865(12) 1.04049(8) 0.0349(4) Uani 1 1 d . . . . .
O008 O -0.19944(15) 0.91924(12) 0.42940(8) 0.0345(4) Uani 1 1 d . . . . .
O009 O 0.26982(15) 0.99535(12) 0.41902(8) 0.0355(4) Uani 1 1 d . . . . .
O00A O -0.17227(15) 0.56065(12) 0.57675(9) 0.0383(5) Uani 1 1 d . . . . .
Cl1 Cl 0.15682(18) 1.11987(13) 1.03285(12) 0.1566(9) Uani 1 1 d D . . . .
O00C O 0.36059(15) 0.61665(12) 0.74827(8) 0.0374(4) Uani 1 1 d . . . . .
O00D O 0.15953(16) 1.01511(12) 0.35068(8) 0.0376(4) Uani 1 1 d . . . . .
O00E O 0.03125(18) 0.70538(13) 0.68350(9) 0.0421(5) Uani 1 1 d . . . . .
O00F O 0.41273(15) 0.56230(14) 0.94718(9) 0.0443(5) Uani 1 1 d . . . . .
O00G O 0.16861(17) 0.92007(12) 0.20309(8) 0.0416(5) Uani 1 1 d . . . . .
O00H O 0.42523(15) 0.82858(14) 0.32676(8) 0.0421(5) Uani 1 1 d . . . . .
N00I N 0.32446(16) 0.79424(12) 0.51204(8) 0.0255(4) Uani 1 1 d . . . . .
N00J N 0.15438(16) 0.79919(12) 0.34336(8) 0.0251(4) Uani 1 1 d . . . . .
N00K N -0.02819(16) 0.73598(12) 0.38255(8) 0.0257(4) Uani 1 1 d . . . . .
H00K H 0.035244 0.732843 0.394191 0.031 Uiso 1 1 calc R U . . .
N00L N -0.01956(16) 0.51379(13) 0.87662(8) 0.0271(4) Uani 1 1 d . . . . .
H00L H 0.049447 0.521077 0.880197 0.033 Uiso 1 1 calc R U . . .
O00M O 0.43639(17) 0.27202(13) 0.90847(10) 0.0446(7) Uani 0.952(6) 1 d . . P A 1
N00N N 0.22084(16) 0.38443(13) 0.84575(8) 0.0263(4) Uani 1 1 d . . . . .
N00O N 0.02886(15) 0.65843(11) 0.46118(8) 0.0242(4) Uani 1 1 d . . . . .
N00P N -0.01641(16) 0.50695(12) 0.62279(8) 0.0261(4) Uani 1 1 d . . . . .
H00P H -0.081870 0.510585 0.622522 0.031 Uiso 1 1 calc R U . . .
N00Q N 0.01678(16) 0.32328(12) 0.83414(8) 0.0267(4) Uani 1 1 d . . . . .
H00Q H 0.058969 0.361307 0.818503 0.032 Uiso 1 1 calc R U . . .
O00R O 0.26829(17) 0.59743(13) 0.95441(11) 0.0506(6) Uani 1 1 d . . . . .
N00S N 0.09993(16) 0.46629(13) 0.94771(8) 0.0271(4) Uani 1 1 d . . . . .
N00T N 0.15716(17) 0.82999(13) 0.54635(9) 0.0282(4) Uani 1 1 d . . . . .
H00T H 0.191807 0.845149 0.517859 0.034 Uiso 1 1 calc R U . . .
N00U N 0.11259(16) 0.57180(12) 0.80311(9) 0.0271(4) Uani 1 1 d . . . . .
N00V N 0.33813(16) 0.79145(13) 0.40176(9) 0.0285(4) Uani 1 1 d . . . . .
H00V H 0.277125 0.785867 0.415814 0.034 Uiso 1 1 calc R U . . .
N00X N 0.10933(17) 0.90985(13) 0.46691(9) 0.0282(4) Uani 1 1 d . . . . .
N00Y N -0.17243(17) 0.42255(13) 0.67975(9) 0.0286(4) Uani 1 1 d . . . . .
N00Z N 0.28445(17) 0.52310(14) 0.80433(9) 0.0320(5) Uani 1 1 d . . . . .
H00Z H 0.223808 0.503864 0.817877 0.038 Uiso 1 1 calc R U . . .
N010 N 0.32200(17) 0.55101(14) 0.96069(9) 0.0338(5) Uani 1 1 d . . . . .
O012 O 0.55424(18) 0.74219(19) 0.61668(11) 0.0622(7) Uani 1 1 d . . . . .
C013 C 0.06367(19) 0.62056(13) 0.50223(10) 0.0237(5) Uani 1 1 d . . . . .
C014 C -0.10698(19) 0.70304(14) 0.41314(10) 0.0257(5) Uani 1 1 d . . . . .
C016 C -0.00081(19) 0.58596(13) 0.54325(10) 0.0244(5) Uani 1 1 d . . . . .
C017 C -0.07490(19) 0.46480(14) 0.91121(10) 0.0260(5) Uani 1 1 d . . . . .
C018 C 0.0681(2) 0.28557(15) 0.86834(10) 0.0271(5) Uani 1 1 d . . . . .
C019 C -0.04014(19) 0.38679(14) 0.73790(10) 0.0249(5) Uani 1 1 d . . . . .
H019 H 0.032064 0.387928 0.745531 0.030 Uiso 1 1 calc R U . . .
C01A C 0.1872(2) 0.31875(15) 0.86945(10) 0.0270(5) Uani 1 1 d . . . . .
C01B C 0.04629(19) 0.54765(14) 0.58407(10) 0.0255(5) Uani 1 1 d . . . . .
C01C C 0.41060(19) 0.77570(14) 0.49248(11) 0.0275(5) Uani 1 1 d . . . . .
C01D C -0.07080(19) 0.42204(14) 0.69407(10) 0.0258(5) Uani 1 1 d . . . . .
C01E C 0.2456(2) 0.82914(15) 0.32336(10) 0.0277(5) Uani 1 1 d . . . . .
C01F C 0.16928(19) 0.61736(14) 0.50198(11) 0.0277(5) Uani 1 1 d . . . . .
H01F H 0.210156 0.638088 0.473376 0.033 Uiso 1 1 calc R U . . .
C01G C 0.06586(19) 0.80821(14) 0.31525(10) 0.0257(5) Uani 1 1 d . . . . .
C01H C 0.3135(2) 0.79072(14) 0.56522(10) 0.0276(5) Uani 1 1 d . . . . .
C01I C -0.22345(19) 0.34683(15) 0.75682(10) 0.0270(5) Uani 1 1 d . . . . .
C01J C 0.0204(2) 0.34031(15) 1.01051(10) 0.0293(5) Uani 1 1 d . . . . .
C01K C 0.32748(19) 0.41442(16) 0.84382(10) 0.0288(5) Uani 1 1 d . . . . .
C01L C -0.06962(19) 0.66252(14) 0.45957(10) 0.0250(5) Uani 1 1 d . . . . .
C01M C -0.00281(19) 0.43280(15) 0.94827(10) 0.0261(5) Uani 1 1 d . . . . .
C01N C -0.11653(19) 0.34873(14) 0.77168(10) 0.0247(5) Uani 1 1 d . . . . .
C01O C 0.02949(19) 0.87860(15) 0.49773(10) 0.0272(5) Uani 1 1 d . . . . .
C01P C 0.01612(19) 0.58619(14) 0.79857(10) 0.0262(5) Uani 1 1 d . . . . .
C01Q C 0.41945(19) 0.77381(15) 0.43414(11) 0.0293(5) Uani 1 1 d . . . . .
C01R C 0.16716(19) 0.44026(15) 0.98123(10) 0.0277(5) Uani 1 1 d . . . . .
C01S C -0.0575(2) 0.55386(15) 0.83639(10) 0.0274(5) Uani 1 1 d . . . . .
C01T C 0.1805(2) 0.60302(14) 0.76805(10) 0.0279(5) Uani 1 1 d . . . . .
C01U C -0.09156(19) 0.31253(14) 0.81922(10) 0.0255(5) Uani 1 1 d . . . . .
C01V C 0.1321(2) 0.37444(16) 1.01191(10) 0.0290(5) Uani 1 1 d . . . . .
C01W C 0.01469(19) 0.46275(14) 0.66039(10) 0.0264(5) Uani 1 1 d . . . . .
C01X C 0.2118(2) 0.80221(15) 0.58407(10) 0.0283(5) Uani 1 1 d . . . . .
C01Y C -0.0973(2) 0.92047(15) 0.43974(11) 0.0300(5) Uani 1 1 d . . . . .
C01Z C -0.0339(2) 0.77412(14) 0.33518(10) 0.0259(5) Uani 1 1 d . . . . .
C020 C 0.4023(2) 0.37658(17) 0.86481(11) 0.0325(5) Uani 1 1 d . . . . .
C021 C -0.0166(2) 0.95344(15) 0.40935(11) 0.0301(5) Uani 1 1 d . . . . .
H021 H -0.029149 0.979800 0.378208 0.036 Uiso 1 1 calc R U . . .
C022 C -0.2771(2) 0.27079(16) 0.83214(11) 0.0318(5) Uani 1 1 d . . . . .
H022 H -0.331487 0.243312 0.852553 0.038 Uiso 1 1 calc R U . . .
C023 C 0.2855(2) 0.58268(15) 0.77242(11) 0.0303(5) Uani 1 1 d . . . . .
C024 C -0.1079(2) 0.59307(15) 0.53898(11) 0.0282(5) Uani 1 1 d . . . . .
C025 C 0.0619(2) 0.66344(16) 0.72184(11) 0.0320(5) Uani 1 1 d . . . . .
C026 C -0.0478(2) 0.37147(15) 0.97989(10) 0.0280(5) Uani 1 1 d . . . . .
H026 H -0.122318 0.352195 0.980176 0.034 Uiso 1 1 calc R U . . .
C027 C 0.0856(2) 0.94726(15) 0.42547(10) 0.0285(5) Uani 1 1 d . . . . .
C028 C -0.14073(19) 0.63135(15) 0.49715(11) 0.0288(5) Uani 1 1 d . . . . .
H028 H -0.210882 0.636566 0.493819 0.035 Uiso 1 1 calc R U . . .
C02A C 0.2784(2) 0.47755(16) 0.98648(10) 0.0305(5) Uani 1 1 d . . . . .
C02B C -0.1713(2) 0.27309(15) 0.84816(10) 0.0293(5) Uani 1 1 d . . . . .
H02B H -0.155168 0.247358 0.878987 0.035 Uiso 1 1 calc R U . . .
C02C C -0.2448(2) 0.38540(16) 0.71027(11) 0.0303(5) Uani 1 1 d . . . . .
H02C H -0.316308 0.384406 0.700386 0.036 Uiso 1 1 calc R U . . .
C02D C 0.2127(2) 0.58440(16) 0.54293(11) 0.0313(5) Uani 1 1 d . . . . .
H02D H 0.284906 0.584288 0.543623 0.038 Uiso 1 1 calc R U . . .
C02E C 0.3450(2) 0.81642(16) 0.35059(10) 0.0299(5) Uani 1 1 d . . . . .
C02F C 0.0546(2) 0.83949(15) 0.54375(10) 0.0284(5) Uani 1 1 d . . . . .
C02G C -0.0752(2) 0.88329(15) 0.48726(10) 0.0290(5) Uani 1 1 d . . . . .
C02H C 0.3636(2) 0.48696(16) 0.81940(11) 0.0308(5) Uani 1 1 d . . . . .
C02I C 0.0674(2) 0.84824(15) 0.26710(10) 0.0303(5) Uani 1 1 d . . . . .
C02J C 0.2571(2) 0.87146(16) 0.27661(10) 0.0333(6) Uani 1 1 d . . . . .
H02J H 0.325120 0.892816 0.264856 0.040 Uiso 1 1 calc R U . . .
C02K C -0.0148(2) 0.63079(15) 0.75786(11) 0.0300(5) Uani 1 1 d . . . . .
C02L C -0.1264(2) 0.78044(16) 0.30790(11) 0.0311(5) Uani 1 1 d . . . . .
H02L H -0.192712 0.757853 0.321202 0.037 Uiso 1 1 calc R U . . .
C02M C 0.1516(2) 0.55043(16) 0.58432(11) 0.0310(5) Uani 1 1 d . . . . .
H02M H 0.184022 0.528996 0.613021 0.037 Uiso 1 1 calc R U . . .
C02N C -0.3037(2) 0.30712(16) 0.78789(11) 0.0306(5) Uani 1 1 d . . . . .
H02N H -0.375458 0.305574 0.778242 0.037 Uiso 1 1 calc R U . . .
C02O C -0.1513(2) 0.85422(16) 0.52369(11) 0.0330(5) Uani 1 1 d . . . . .
H02O H -0.221946 0.857284 0.516573 0.040 Uiso 1 1 calc R U . . .
C02P C 0.2543(2) 0.27755(16) 0.89357(11) 0.0327(5) Uani 1 1 d . . . . .
H02P H 0.226445 0.231450 0.911524 0.039 Uiso 1 1 calc R U . . .
C02Q C -0.1578(2) 0.56428(16) 0.83202(11) 0.0323(5) Uani 1 1 d . . . . .
H02Q H -0.207442 0.541628 0.856531 0.039 Uiso 1 1 calc R U . . .
C02R C -0.1231(2) 0.82162(17) 0.56926(12) 0.0358(6) Uani 1 1 d . . . . .
H02R H -0.173886 0.804202 0.594493 0.043 Uiso 1 1 calc R U . . .
C02S C -0.0198(2) 0.81332(16) 0.57956(11) 0.0330(5) Uani 1 1 d . . . . .
H02S H -0.001819 0.789738 0.611138 0.040 Uiso 1 1 calc R U . . .
C02T C 0.1738(2) 0.98869(15) 0.39366(11) 0.0299(5) Uani 1 1 d . . . . .
C02U C 0.1692(2) 0.88123(16) 0.24865(10) 0.0337(6) Uani 1 1 d . . . . .
C02V C -0.1197(2) 0.24108(17) 1.04186(12) 0.0356(6) Uani 1 1 d . . . . .
H02A H -0.153799 0.220465 1.003786 0.043 Uiso 1 1 calc R U . . .
H02E H -0.154696 0.280533 1.058239 0.043 Uiso 1 1 calc R U . . .
C02W C 0.1607(2) 0.65004(15) 0.72756(11) 0.0309(5) Uani 1 1 d . . . . .
H02W H 0.213716 0.672235 0.704556 0.037 Uiso 1 1 calc R U . . .
C02X C -0.1177(2) 0.64208(17) 0.75491(12) 0.0378(6) Uani 1 1 d . . . . .
H02X H -0.138532 0.672562 0.728078 0.045 Uiso 1 1 calc R U . . .
C02Y C 0.2064(2) 0.34561(17) 1.04346(11) 0.0348(6) Uani 1 1 d . . . . .
H02Y H 0.182220 0.300731 1.063160 0.042 Uiso 1 1 calc R U . . .
C02Z C -0.1298(2) 0.17233(17) 1.07689(12) 0.0375(6) Uani 1 1 d . . . . .
H02Z H -0.091774 0.134414 1.060163 0.045 Uiso 1 1 calc R U . . .
C030 C 0.5046(2) 0.75352(17) 0.41276(13) 0.0368(6) Uani 1 1 d . . . . .
H030 H 0.510082 0.750672 0.373938 0.044 Uiso 1 1 calc R U . . .
C031 C 0.5113(2) 0.41037(19) 0.85896(13) 0.0407(7) Uani 1 1 d . . . . .
H031 H 0.562641 0.385893 0.872951 0.049 Uiso 1 1 calc R U . . .
C032 C -0.1864(2) 0.60876(18) 0.79096(13) 0.0391(6) Uani 1 1 d . . . . .
H032 H -0.255768 0.615685 0.788384 0.047 Uiso 1 1 calc R U . . .
C033 C -0.1218(2) 0.82073(17) 0.26006(12) 0.0366(6) Uani 1 1 d . . . . .
H033 H -0.185812 0.824713 0.241459 0.044 Uiso 1 1 calc R U . . .
C034 C 0.3619(2) 0.30628(17) 0.89029(12) 0.0364(6) Uani 1 1 d . . . . .
C035 C 0.3119(2) 0.38224(19) 1.04545(12) 0.0387(6) Uani 1 1 d . . . . .
H035 H 0.361137 0.362101 1.066022 0.046 Uiso 1 1 calc R U . . .
C036 C 0.4695(2) 0.51743(18) 0.81364(12) 0.0379(6) Uani 1 1 d . . . . .
H036 H 0.493462 0.564905 0.796484 0.046 Uiso 1 1 calc R U . . .
C037 C 0.5418(2) 0.47726(19) 0.83351(13) 0.0410(6) Uani 1 1 d . . . . .
H037 H 0.614723 0.497924 0.828860 0.049 Uiso 1 1 calc R U . . .
C038 C -0.3460(2) 0.94898(17) 0.38169(12) 0.0353(6) Uani 1 1 d . . . . .
H038 H -0.379900 0.890785 0.368652 0.042 Uiso 1 1 calc R U . . .
C039 C -0.2272(2) 0.96275(16) 0.38599(12) 0.0343(6) Uani 1 1 d . . . . .
H03A H -0.205272 0.943148 0.350341 0.041 Uiso 1 1 calc R U . . .
H03B H -0.191024 1.020849 0.394895 0.041 Uiso 1 1 calc R U . . .
C03A C 0.3487(2) 0.44982(18) 1.01724(11) 0.0359(6) Uani 1 1 d . . . . .
H03C H 0.422372 0.475967 1.019669 0.043 Uiso 1 1 calc R U . . .
C03B C 0.4897(2) 0.75676(17) 0.52727(12) 0.0349(6) Uani 1 1 d . . . . .
C03C C -0.0283(2) 0.85403(16) 0.23989(11) 0.0359(6) Uani 1 1 d . . . . .
H03D H -0.027289 0.880967 0.207724 0.043 Uiso 1 1 calc R U . . .
C03D C 0.3865(2) 0.77356(17) 0.60379(11) 0.0356(6) Uani 1 1 d . . . . .
H03E H 0.374496 0.772820 0.641793 0.043 Uiso 1 1 calc R U . . .
C03E C 0.3970(2) 0.3784(2) 0.69689(13) 0.0457(7) Uani 1 1 d . . . . .
C03F C 0.5833(2) 0.73704(19) 0.44818(14) 0.0435(7) Uani 1 1 d . . . . .
H03F H 0.642360 0.724643 0.432859 0.052 Uiso 1 1 calc R U . . .
C03G C 0.4757(2) 0.75793(19) 0.58491(13) 0.0401(6) Uani 1 1 d . . . . .
N03H N 0.4431(3) 0.3373(2) 0.71127(14) 0.0670(9) Uani 1 1 d . . . . .
C03I C 0.3564(2) 1.04204(19) 0.39298(13) 0.0420(7) Uani 1 1 d . . . . .
H03G H 0.359755 1.014072 0.356448 0.063 Uiso 1 1 calc R U . . .
H03H H 0.422907 1.048999 0.416143 0.063 Uiso 1 1 calc R U . . .
H03I H 0.345504 1.094860 0.388626 0.063 Uiso 1 1 calc R U . . .
C03J C 0.5770(2) 0.73841(19) 0.50376(14) 0.0432(7) Uani 1 1 d . . . . .
H03J H 0.631206 0.727058 0.526788 0.052 Uiso 1 1 calc R U . . .
C03K C -0.3850(2) 0.96924(18) 0.43781(13) 0.0392(6) Uani 1 1 d . . . . .
H03K H -0.366176 0.935137 0.464359 0.059 Uiso 1 1 calc R U . . .
H03L H -0.462041 0.959633 0.433251 0.059 Uiso 1 1 calc R U . . .
H03M H -0.351566 1.025889 0.451686 0.059 Uiso 1 1 calc R U . . .
C03L C -0.3772(2) 0.99804(18) 0.33837(13) 0.0407(6) Uani 1 1 d . . . . .
H03N H -0.354596 1.055213 0.352964 0.061 Uiso 1 1 calc R U . . .
H03O H -0.454203 0.981045 0.329487 0.061 Uiso 1 1 calc R U . . .
H03P H -0.342795 0.989491 0.304723 0.061 Uiso 1 1 calc R U . . .
C03M C -0.2464(3) 0.1271(2) 1.07629(14) 0.0461(7) Uani 1 1 d . . . . .
H03Q H -0.284486 0.163244 1.093308 0.069 Uiso 1 1 calc R U . . .
H03R H -0.252672 0.081061 1.097292 0.069 Uiso 1 1 calc R U . . .
H03S H -0.276886 0.108099 1.037900 0.069 Uiso 1 1 calc R U . . .
C03N C 0.2045(3) 0.9249(2) 0.08523(14) 0.0585(9) Uani 1 1 d . . . . .
H03T H 0.253656 0.892127 0.078535 0.088 Uiso 1 1 calc R U . . .
H03U H 0.190510 0.948389 0.051461 0.088 Uiso 1 1 calc R U . . .
H03V H 0.137982 0.891121 0.095419 0.088 Uiso 1 1 calc R U . . .
C03O C 0.2713(3) 0.9571(2) 0.18529(13) 0.0547(9) Uani 1 1 d . . . . .
H03W H 0.311581 0.916765 0.179461 0.066 Uiso 1 1 calc R U . . .
H03X H 0.312545 1.000817 0.213884 0.066 Uiso 1 1 calc R U . . .
C03P C 0.4057(3) 0.2043(2) 0.93793(17) 0.0520(10) Uani 0.952(6) 1 d . . P A 1
H03Y H 0.345176 0.162884 0.916929 0.062 Uiso 0.952(6) 1 calc R U P A 1
H H 0.384722 0.220271 0.974698 0.062 Uiso 0.952(6) 1 calc R U P A 1
C03Q C 0.3372(3) 0.4330(2) 0.67869(17) 0.0566(9) Uani 1 1 d . . . . .
H4 H 0.268469 0.420815 0.693872 0.085 Uiso 1 1 calc R U . . .
HA H 0.326161 0.426095 0.638066 0.085 Uiso 1 1 calc R U . . .
HB H 0.376994 0.488700 0.691940 0.085 Uiso 1 1 calc R U . . .
C03R C 0.2526(3) 0.9907(2) 0.13138(14) 0.0593(10) Uani 1 1 d . . . . .
H03Z H 0.207086 1.028347 0.136179 0.071 Uiso 1 1 calc R U . . .
C03S C 0.5044(3) 0.1713(2) 0.94461(16) 0.0519(9) Uani 0.952(6) 1 d . . P A 1
H03 H 0.530(3) 0.153(3) 0.9051(19) 0.062 Uiso 0.952(6) 1 d . U P A 1
C03T C -0.0800(3) 0.2031(2) 1.13589(14) 0.0600(10) Uani 1 1 d . . . . .
H1 H -0.005003 0.231143 1.135310 0.090 Uiso 1 1 calc R U . . .
HC H -0.086381 0.157679 1.157531 0.090 Uiso 1 1 calc R U . . .
HD H -0.116522 0.240369 1.152884 0.090 Uiso 1 1 calc R U . . .
C03U C 0.4240(4) 1.1715(3) 0.7747(2) 0.0809(15) Uani 1 1 d . . . . .
H5 H 0.445003 1.220548 0.801241 0.121 Uiso 1 1 calc R U . . .
HE H 0.383409 1.180794 0.741946 0.121 Uiso 1 1 calc R U . . .
HF H 0.487402 1.157121 0.763629 0.121 Uiso 1 1 calc R U . . .
C03V C 0.2903(4) 0.8646(3) 0.76563(17) 0.0746(13) Uani 1 1 d . . . . .
H6 H 0.273192 0.908406 0.788357 0.112 Uiso 1 1 calc R U . . .
HG H 0.269900 0.815205 0.783314 0.112 Uiso 1 1 calc R U . . .
HH H 0.251467 0.856044 0.728707 0.112 Uiso 1 1 calc R U . . .
C03W C 0.5990(4) 0.2354(3) 0.9739(2) 0.0429(19) Uani 0.72(2) 1 d . . . A 1
H2 H 0.619(3) 0.283(3) 0.9525(19) 0.064 Uiso 0.952(6) 1 d . U P A 1
HI H 0.636(4) 0.210(3) 0.978(2) 0.064 Uiso 0.952(6) 1 d . U P A 1
HJ H 0.574(4) 0.249(3) 1.006(2) 0.064 Uiso 0.952(6) 1 d . U P A 1
C03X C 0.3614(4) 1.1087(3) 0.79961(18) 0.0738(12) Uani 1 1 d . . . . .
C03Y C 0.0827(5) 1.0964(3) 0.9773(2) 0.0927(17) Uani 1 1 d D . . . .
H7 H 0.063621 1.145583 0.968666 0.111 Uiso 1 1 calc R U . . .
HK H 0.016607 1.058022 0.985316 0.111 Uiso 1 1 calc R U . . .
C03Z C 0.5454(4) 0.7469(4) 0.67583(19) 0.0929(19) Uani 1 1 d . . . . .
H3 H 0.484184 0.704298 0.683235 0.139 Uiso 1 1 calc R U . . .
HL H 0.536286 0.799438 0.689290 0.139 Uiso 1 1 calc R U . . .
HM H 0.609930 0.740067 0.694977 0.139 Uiso 1 1 calc R U . . .
C040 C 0.4728(4) 0.0986(3) 0.9759(2) 0.0719(14) Uani 0.952(6) 1 d . . P A 1
H04A H 0.425(5) 0.113(4) 1.021(3) 0.108 Uiso 0.952(6) 1 d . U P A 1
H04B H 0.541(5) 0.063(4) 0.979(2) 0.108 Uiso 0.952(6) 1 d . U P A 1
H04C H 0.414(5) 0.047(4) 0.950(3) 0.108 Uiso 0.952(6) 1 d . U P A 1
C041 C 0.3996(5) 0.8849(4) 0.7607(3) 0.0964(18) Uani 1 1 d . . . . .
N044 N 0.3077(8) 1.0582(3) 0.8192(2) 0.172(4) Uani 1 1 d . . . . .
N047 N 0.4901(5) 0.9024(5) 0.7548(4) 0.180(4) Uani 1 1 d . . . . .
C048 C 0.3621(6) 1.0351(4) 0.1156(2) 0.125(3) Uani 1 1 d . . . . .
H04D H 0.397935 0.995780 0.101106 0.187 Uiso 1 1 calc R U . . .
H04E H 0.404567 1.068085 0.148561 0.187 Uiso 1 1 calc R U . . .
H04F H 0.353596 1.069738 0.087195 0.187 Uiso 1 1 calc R U . . .
H00E H 0.079(3) 0.725(2) 0.6653(17) 0.051(11) Uiso 1 1 d . . . . .
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
C01J O007 C02V 118.5(2) . . ?
C01Y O008 C039 118.3(2) . . ?
C02T O009 C03I 114.6(2) . . ?
C02U O00G C03O 116.2(2) . . ?
C01H N00I C01C 117.3(2) . . ?
C01E N00J C01G 116.8(2) . . ?
C014 N00K C01Z 128.8(2) . . ?
C017 N00L C01S 128.8(2) . . ?
C034 O00M C03P 118.8(3) . . ?
C01A N00N C01K 118.2(2) . . ?
C01L N00O C013 117.6(2) . . ?
C01W N00P C01B 126.3(2) . . ?
C018 N00Q C01U 131.6(2) . . ?
C01M N00S C01R 117.3(2) . . ?
C01X N00T C02F 131.7(2) . . ?
C01T N00U C01P 117.2(2) . . ?
C02E N00V C01Q 125.9(2) . . ?
C027 N00X C01O 116.8(2) . . ?
C02C N00Y C01D 116.7(2) . . ?
C023 N00Z C02H 130.8(2) . . ?
O00F N010 C02A 117.1(2) . . ?
O00R N010 O00F 123.5(2) . . ?
O00R N010 C02A 119.4(2) . . ?
C03G O012 C03Z 116.6(3) . . ?
N00O C013 C016 123.6(2) . . ?
N00O C013 C01F 115.4(2) . . ?
C01F C013 C016 121.0(2) . . ?
O004 C014 N00K 125.8(2) . . ?
O004 C014 C01L 121.6(2) . . ?
N00K C014 C01L 112.7(2) . . ?
C013 C016 C01B 117.6(2) . . ?
C013 C016 C024 115.7(2) . . ?
C01B C016 C024 126.7(2) . . ?
O001 C017 N00L 125.8(2) . . ?
O001 C017 C01M 122.5(2) . . ?
N00L C017 C01M 111.6(2) . . ?
O005 C018 N00Q 126.2(2) . . ?
O005 C018 C01A 122.9(2) . . ?
N00Q C018 C01A 110.9(2) . . ?
C01D C019 C01N 119.6(2) . . ?
N00N C01A C018 116.4(2) . . ?
N00N C01A C02P 124.0(2) . . ?
C02P C01A C018 119.5(2) . . ?
N00P C01B C016 119.8(2) . . ?
C02M C01B N00P 120.9(2) . . ?
C02M C01B C016 119.3(2) . . ?
N00I C01C C01Q 117.8(2) . . ?
N00I C01C C03B 122.8(2) . . ?
C03B C01C C01Q 119.4(2) . . ?
N00Y C01D C019 124.2(2) . . ?
N00Y C01D C01W 118.9(2) . . ?
C019 C01D C01W 116.9(2) . . ?
N00J C01E C02E 119.1(2) . . ?
N00J C01E C02J 124.5(2) . . ?
C02J C01E C02E 116.4(2) . . ?
C02D C01F C013 119.7(2) . . ?
N00J C01G C01Z 117.7(2) . . ?
N00J C01G C02I 123.6(2) . . ?
C02I C01G C01Z 118.6(2) . . ?
N00I C01H C01X 115.9(2) . . ?
N00I C01H C03D 125.1(2) . . ?
C03D C01H C01X 118.9(2) . . ?
C01N C01I C02C 117.6(2) . . ?
C02N C01I C01N 119.8(2) . . ?
C02N C01I C02C 122.7(2) . . ?
O007 C01J C01V 114.8(2) . . ?
O007 C01J C026 125.6(2) . . ?
C026 C01J C01V 119.6(2) . . ?
N00N C01K C020 122.8(2) . . ?
N00N C01K C02H 117.9(2) . . ?
C020 C01K C02H 119.3(2) . . ?
N00O C01L C014 116.6(2) . . ?
N00O C01L C028 124.5(2) . . ?
C028 C01L C014 118.8(2) . . ?
N00S C01M C017 115.6(2) . . ?
N00S C01M C026 125.4(2) . . ?
C026 C01M C017 119.1(2) . . ?
C019 C01N C01I 117.3(2) . . ?
C019 C01N C01U 123.6(2) . . ?
C01I C01N C01U 119.2(2) . . ?
N00X C01O C02F 117.4(2) . . ?
N00X C01O C02G 124.0(2) . . ?
C02G C01O C02F 118.6(2) . . ?
N00U C01P C01S 118.0(2) . . ?
N00U C01P C02K 123.1(2) . . ?
C02K C01P C01S 119.0(2) . . ?
N00V C01Q C01C 116.9(2) . . ?
C030 C01Q N00V 123.8(2) . . ?
C030 C01Q C01C 119.3(2) . . ?
N00S C01R C01V 122.6(2) . . ?
N00S C01R C02A 120.9(2) . . ?
C01V C01R C02A 116.5(2) . . ?
N00L C01S C01P 115.5(2) . . ?
C02Q C01S N00L 124.5(2) . . ?
C02Q C01S C01P 120.0(2) . . ?
N00U C01T C023 115.9(2) . . ?
N00U C01T C02W 125.1(2) . . ?
C02W C01T C023 119.0(2) . . ?
N00Q C01U C01N 115.7(2) . . ?
C02B C01U N00Q 124.4(2) . . ?
C02B C01U C01N 119.8(2) . . ?
C01R C01V C01J 117.2(2) . . ?
C01R C01V C02Y 120.6(2) . . ?
C02Y C01V C01J 122.2(2) . . ?
O002 C01W N00P 125.7(2) . . ?
O002 C01W C01D 119.5(2) . . ?
N00P C01W C01D 114.7(2) . . ?
O006 C01X N00T 126.1(2) . . ?
O006 C01X C01H 120.9(2) . . ?
N00T C01X C01H 113.0(2) . . ?
O008 C01Y C021 126.0(2) . . ?
O008 C01Y C02G 114.5(2) . . ?
C021 C01Y C02G 119.4(2) . . ?
N00K C01Z C01G 114.9(2) . . ?
C02L C01Z N00K 124.9(2) . . ?
C02L C01Z C01G 120.3(2) . . ?
C01K C020 C031 118.8(3) . . ?
C01K C020 C034 116.6(2) . . ?
C034 C020 C031 124.5(3) . . ?
C01Y C021 C027 118.3(2) . . ?
C02N C022 C02B 121.8(2) . . ?
O00C C023 N00Z 125.6(3) . . ?
O00C C023 C01T 122.3(2) . . ?
N00Z C023 C01T 112.1(2) . . ?
O00A C024 C016 117.8(2) . . ?
O00A C024 C028 122.8(2) . . ?
C028 C024 C016 119.4(2) . . ?
O00E C025 C02K 116.3(2) . . ?
O00E C025 C02W 124.2(2) . . ?
C02W C025 C02K 119.5(2) . . ?
C01J C026 C01M 117.4(2) . . ?
N00X C027 C021 124.8(2) . . ?
N00X C027 C02T 118.2(2) . . ?
C021 C027 C02T 117.0(2) . . ?
C024 C028 C01L 119.2(2) . . ?
C01R C02A N010 120.8(2) . . ?
C03A C02A N010 116.9(2) . . ?
C03A C02A C01R 122.3(3) . . ?
C01U C02B C022 120.0(2) . . ?
N00Y C02C C01I 124.7(2) . . ?
C01F C02D C02M 120.7(2) . . ?
O00H C02E N00V 124.1(3) . . ?
O00H C02E C01E 120.0(2) . . ?
N00V C02E C01E 115.9(2) . . ?
N00T C02F C01O 113.6(2) . . ?
C02S C02F N00T 126.0(2) . . ?
C02S C02F C01O 120.3(2) . . ?
C01O C02G C01Y 116.6(2) . . ?
C01O C02G C02O 120.2(2) . . ?
C02O C02G C01Y 123.2(2) . . ?
N00Z C02H C01K 114.7(2) . . ?
C036 C02H N00Z 124.9(3) . . ?
C036 C02H C01K 120.3(3) . . ?
C01G C02I C02U 116.6(2) . . ?
C03C C02I C01G 120.1(2) . . ?
C03C C02I C02U 123.3(2) . . ?
C02U C02J C01E 119.0(2) . . ?
C01P C02K C025 117.1(2) . . ?
C02X C02K C01P 119.9(2) . . ?
C02X C02K C025 123.0(2) . . ?
C01Z C02L C033 119.5(2) . . ?
C01B C02M C02D 121.5(2) . . ?
C022 C02N C01I 119.4(2) . . ?
C02R C02O C02G 119.7(2) . . ?
C034 C02P C01A 117.9(3) . . ?
C01S C02Q C032 119.7(2) . . ?
C02O C02R C02S 121.3(2) . . ?
C02F C02S C02R 119.7(3) . . ?
O009 C02T C027 112.8(2) . . ?
O00D C02T O009 123.7(2) . . ?
O00D C02T C027 123.5(2) . . ?
O00G C02U C02I 115.4(2) . . ?
O00G C02U C02J 125.2(3) . . ?
C02J C02U C02I 119.5(2) . . ?
O007 C02V C02Z 107.6(2) . . ?
C025 C02W C01T 118.1(2) . . ?
C032 C02X C02K 119.3(2) . . ?
C035 C02Y C01V 120.1(3) . . ?
C02V C02Z C03M 109.5(2) . . ?
C02V C02Z C03T 110.9(3) . . ?
C03T C02Z C03M 110.9(3) . . ?
C01Q C030 C03F 120.3(3) . . ?
C037 C031 C020 120.0(3) . . ?
C02X C032 C02Q 122.0(3) . . ?
C03C C033 C02L 121.8(3) . . ?
O00M C034 C020 114.0(3) . . ?
O00M C034 C02P 125.7(3) . . ?
C02P C034 C020 120.3(2) . . ?
C02Y C035 C03A 120.6(3) . . ?
C02H C036 C037 119.1(3) . . ?
C031 C037 C036 122.3(3) . . ?
C039 C038 C03K 112.0(2) . . ?
C039 C038 C03L 108.8(2) . . ?
C03L C038 C03K 111.5(2) . . ?
O008 C039 C038 107.5(2) . . ?
C02A C03A C035 119.9(3) . . ?
C01C C03B C03G 117.0(2) . . ?
C03J C03B C01C 119.4(3) . . ?
C03J C03B C03G 123.6(3) . . ?
C033 C03C C02I 119.6(2) . . ?
C03G C03D C01H 118.0(3) . . ?
N03H C03E C03Q 179.3(4) . . ?
C03J C03F C030 121.7(3) . . ?
O012 C03G C03B 115.1(3) . . ?
O012 C03G C03D 125.3(3) . . ?
C03D C03G C03B 119.6(2) . . ?
C03F C03J C03B 119.9(3) . . ?
O00G C03O C03R 107.7(3) . . ?
O00M C03P C03S 106.0(3) . . ?
C03N C03R C03O 111.3(3) . . ?
C03N C03R C048 106.6(4) . . ?
C03O C03R C048 106.7(4) . . ?
C03W C03S C03P 111.0(3) . . ?
C03W C03S C040 112.6(3) . . ?
C040 C03S C03P 106.7(3) . . ?
N044 C03X C03U 177.9(8) . . ?
Cl1 C03Y Cl 122.9(4) . . ?
N047 C041 C03V 177.8(7) . . ?
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 C017 1.219(3) . ?
O002 C01W 1.225(3) . ?
Cl C03Y 1.779(6) . ?
O004 C014 1.223(3) . ?
O005 C018 1.219(3) . ?
O006 C01X 1.236(3) . ?
O007 C01J 1.342(3) . ?
O007 C02V 1.441(3) . ?
O008 C01Y 1.344(3) . ?
O008 C039 1.439(3) . ?
O009 C02T 1.338(3) . ?
O009 C03I 1.439(3) . ?
O00A C024 1.355(3) . ?
Cl1 C03Y 1.563(6) . ?
O00C C023 1.230(3) . ?
O00D C02T 1.206(3) . ?
O00E C025 1.342(3) . ?
O00F N010 1.231(3) . ?
O00G C02U 1.354(3) . ?
O00G C03O 1.451(4) . ?
O00H C02E 1.219(3) . ?
N00I C01C 1.361(3) . ?
N00I C01H 1.318(3) . ?
N00J C01E 1.323(3) . ?
N00J C01G 1.363(3) . ?
N00K C014 1.354(3) . ?
N00K C01Z 1.392(3) . ?
N00L C017 1.364(3) . ?
N00L C01S 1.394(3) . ?
O00M C034 1.346(3) . ?
O00M C03P 1.420(4) . ?
N00N C01A 1.315(3) . ?
N00N C01K 1.367(3) . ?
N00O C013 1.366(3) . ?
N00O C01L 1.315(3) . ?
N00P C01B 1.414(3) . ?
N00P C01W 1.359(3) . ?
N00Q C018 1.357(3) . ?
N00Q C01U 1.405(3) . ?
O00R N010 1.218(3) . ?
N00S C01M 1.325(3) . ?
N00S C01R 1.355(3) . ?
N00T C01X 1.331(3) . ?
N00T C02F 1.401(3) . ?
N00U C01P 1.357(3) . ?
N00U C01T 1.327(3) . ?
N00V C01Q 1.402(3) . ?
N00V C02E 1.360(3) . ?
N00X C01O 1.360(3) . ?
N00X C027 1.315(3) . ?
N00Y C01D 1.361(3) . ?
N00Y C02C 1.320(3) . ?
N00Z C023 1.352(3) . ?
N00Z C02H 1.397(3) . ?
N010 C02A 1.474(4) . ?
O012 C03G 1.350(3) . ?
O012 C03Z 1.448(5) . ?
C013 C016 1.430(3) . ?
C013 C01F 1.406(3) . ?
C014 C01L 1.509(3) . ?
C016 C01B 1.442(3) . ?
C016 C024 1.445(3) . ?
C017 C01M 1.510(3) . ?
C018 C01A 1.517(4) . ?
C019 C01D 1.370(3) . ?
C019 C01N 1.412(3) . ?
C01A C02P 1.408(3) . ?
C01B C02M 1.374(4) . ?
C01C C01Q 1.431(4) . ?
C01C C03B 1.422(4) . ?
C01D C01W 1.503(3) . ?
C01E C02E 1.504(4) . ?
C01E C02J 1.410(4) . ?
C01F C02D 1.362(4) . ?
C01G C01Z 1.429(3) . ?
C01G C02I 1.419(3) . ?
C01H C01X 1.501(4) . ?
C01H C03D 1.405(4) . ?
C01I C01N 1.419(3) . ?
C01I C02C 1.420(4) . ?
C01I C02N 1.411(3) . ?
C01J C01V 1.429(4) . ?
C01J C026 1.377(4) . ?
C01K C020 1.415(4) . ?
C01K C02H 1.427(4) . ?
C01L C028 1.398(3) . ?
C01M C026 1.403(3) . ?
C01N C01U 1.429(3) . ?
C01O C02F 1.429(4) . ?
C01O C02G 1.409(4) . ?
C01P C01S 1.428(3) . ?
C01P C02K 1.418(3) . ?
C01Q C030 1.380(4) . ?
C01R C01V 1.420(4) . ?
C01R C02A 1.427(4) . ?
C01S C02Q 1.377(4) . ?
C01T C023 1.513(4) . ?
C01T C02W 1.394(4) . ?
C01U C02B 1.373(3) . ?
C01V C02Y 1.423(4) . ?
C01Y C021 1.369(4) . ?
C01Y C02G 1.428(4) . ?
C01Z C02L 1.382(3) . ?
C020 C031 1.421(4) . ?
C020 C034 1.418(4) . ?
C021 C027 1.410(4) . ?
C022 C02B 1.408(4) . ?
C022 C02N 1.371(4) . ?
C024 C028 1.375(4) . ?
C025 C02K 1.424(4) . ?
C025 C02W 1.381(4) . ?
C027 C02T 1.502(4) . ?
C02A C03A 1.364(4) . ?
C02D C02M 1.410(4) . ?
C02F C02S 1.373(4) . ?
C02G C02O 1.410(4) . ?
C02H C036 1.376(4) . ?
C02I C02U 1.432(4) . ?
C02I C03C 1.414(4) . ?
C02J C02U 1.359(4) . ?
C02K C02X 1.416(4) . ?
C02L C033 1.413(4) . ?
C02O C02R 1.366(4) . ?
C02P C034 1.382(4) . ?
C02Q C032 1.411(4) . ?
C02R C02S 1.413(4) . ?
C02V C02Z 1.518(4) . ?
C02X C032 1.363(4) . ?
C02Y C035 1.361(4) . ?
C02Z C03M 1.526(4) . ?
C02Z C03T 1.520(4) . ?
C030 C03F 1.407(4) . ?
C031 C037 1.351(5) . ?
C033 C03C 1.362(4) . ?
C035 C03A 1.410(4) . ?
C036 C037 1.408(4) . ?
C038 C039 1.512(4) . ?
C038 C03K 1.533(4) . ?
C038 C03L 1.519(4) . ?
C03B C03G 1.427(4) . ?
C03B C03J 1.414(4) . ?
C03D C03G 1.371(4) . ?
C03E N03H 1.118(5) . ?
C03E C03Q 1.465(5) . ?
C03F C03J 1.360(5) . ?
C03N C03R 1.495(5) . ?
C03O C03R 1.519(4) . ?
C03P C03S 1.558(5) . ?
C03R C048 1.538(7) . ?
C03S C03W 1.511(6) . ?
C03S C040 1.518(6) . ?
C03U C03X 1.399(7) . ?
C03V C041 1.405(8) . ?
C03X N044 1.139(7) . ?
C041 N047 1.172(9) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 793.9 203.0 ?
