#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:58:13 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572552.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_1572552
loop_
_publ_author_name
'Hu, Ming'
'Ye, Feng-Ying'
'Yu, Wei'
'Sheng, Kang'
'Xu, Zhi-Rong'
'Fu, Jin-Jin'
'Wen, Xin'
'Feng, Hai-Tao'
'Liu, Minghua'
'Zheng, Yan-Song'
_publ_section_title
;
 Highly enhanced chiroptical effect from self-inclusion helical
 nanocrystals of tetraphenylethylene bimacrocycles.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16627
_journal_page_last               16636
_journal_paper_doi               10.1039/d4sc03599b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '4(Cl), C98 H108 N8 O8, 2(C4 H8 O2), 0.111[]'
_chemical_formula_sum            'C106 H124 Cl4 N8 O12'
_chemical_formula_weight         1843.92
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-01 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   30.0580(2)
_cell_length_b                   30.0580(2)
_cell_length_c                   45.2905(3)
_cell_measurement_reflns_used    84658
_cell_measurement_temperature    100.02(13)
_cell_measurement_theta_max      51.0370
_cell_measurement_theta_min      1.9620
_cell_volume                     35437.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00  93.00   0.50    0.80    --   61.94 147.00 141.00   54
  2  ω     77.00 105.00   0.50    0.80    --   61.94 124.00 -24.00   56
  3  ω     37.00 134.00   0.50    0.80    --   61.94  57.00   0.00  194
  4  ω     37.00 137.00   0.50    0.80    --   61.94  57.00 -30.00  200
  5  ω     -6.00  30.00   0.50    0.20    --    0.00  77.00  90.00   72
  6  ω     38.00  73.00   0.50    0.20    --    0.00  77.00  90.00   70
  7  ω     29.00  74.00   0.50    0.20    --    0.00  57.00-180.00   90
  8  ω    -20.00   5.00   0.50    0.20    --    0.00  57.00-180.00   50
  9  ω    -90.00 -65.00   0.50    0.80    --  -52.00 124.00 -24.00   50
 10  ω   -103.00 -78.00   0.50    0.80    --  -52.00 147.00 141.00   50
 11  ω    -13.00  52.00   0.50    0.80    --   61.94 -57.00 -90.00  130
 12  ω    -12.00  63.00   0.50    0.80    --   61.94 -57.00-120.00  150
 13  ω    -11.00  60.00   0.50    0.80    --   61.94 -57.00 -30.00  142
 14  ω    -19.00   6.00   0.50    0.80    --   61.94 -19.00-150.00   50
 15  ω     12.00  38.00   0.50    0.80    --   61.94 -37.00 -90.00   52
 16  ω    -19.00  20.00   0.50    0.80    --   61.94 -19.00 -60.00   78
 17  ω    -18.00  13.00   0.50    0.80    --   61.94 -19.00 -90.00   62
 18  ω    -17.00  22.00   0.50    0.80    --   61.94 -19.00  60.00   78
 19  ω    -10.00  58.00   0.50    0.80    --   61.94 -57.00 120.00  136
 20  ω    -16.00  36.00   0.50    0.80    --   61.94 -37.00 120.00  104
 21  ω    -98.00 -68.00   0.50    0.80    --  -52.00-147.00  91.00   60
 22  ω    -11.00  44.00   0.50    0.20    --    0.00 -99.00 -30.00  110
 23  ω     53.00 108.00   0.50    0.80    --   61.94-147.00  91.00  110
 24  ω     25.00 108.00   0.50    0.80    --   61.94-125.00  30.00  166
 25  ω     33.00 108.00   0.50    0.80    --   61.94-124.00-103.00  150
 26  ω     18.00  84.00   0.50    0.80    --   61.94-125.00-120.00  132
 27  ω     42.00  84.00   0.50    0.80    --   61.94  77.00 150.00   84
 28  ω     -1.00  43.00   0.50    0.20    --    0.00 -99.00-150.00   88
 29  ω    -23.00   2.00   0.50    0.80    --   61.94 -19.00 -90.00   50
 30  ω     35.00  61.00   0.50    0.80    --   61.94  77.00  30.00   52
 31  ω     28.00  74.00   0.50    0.80    --   61.94  77.00   0.00   92
 32  ω     88.00 113.00   0.50    0.80    --   61.94  96.00  82.00   50
 33  ω    -25.00  21.00   0.50    0.20    --    0.00 -57.00  90.00   92
 34  ω    -72.00 -28.00   0.50    0.20    --    0.00 -57.00  90.00   88
 35  ω    -17.00  18.00   0.50    0.20    --   24.00  96.00 -87.77   70
 36  ω    -36.00 -11.00   0.50    0.80    --  -52.00 -91.00 145.96   50
 37  ω    -38.00 -12.00   0.50    0.80    --  -52.00 -89.00 -31.68   52
 38  ω    -41.00 -15.00   0.50    0.80    --  -52.00 -82.00-102.53   52
 39  ω    -40.00 -14.00   0.50    0.80    --  -52.00 -85.00-146.44   52
 40  ω    -41.00 -16.00   0.50    0.80    --  -52.00 -85.00  74.77   50
 41  ω    -41.00 -15.00   0.50    0.80    --  -52.00 -85.00   0.16   52
 42  ω     27.00  92.00   0.50    0.80    --   61.94  77.00 -90.00  130
 43  ω     27.00  88.00   0.50    0.80    --   61.94 -77.00  60.00  122
 44  ω     70.00 137.00   0.50    0.80    --   61.94  78.00 126.14  134
 45  ω     -8.00  23.00   0.50    0.80    --   61.94 -77.00  60.00   62
 46  ω     28.00 103.00   0.50    0.80    --   61.94  78.00  79.02  150
 47  ω     27.00  65.00   0.50    0.80    --   61.94  78.00 126.14   76
 48  ω     27.00 113.00   0.50    0.80    --   61.94  77.00  60.00  172
 49  ω     27.00 122.00   0.50    0.80    --   61.94  77.00-150.00  190
 50  ω     94.00 120.00   0.50    0.80    --   61.94  77.00 -90.00   52
 51  ω     27.00  62.00   0.50    0.80    --   61.94  77.00 -73.35   70
 52  ω     79.00 106.00   0.50    0.80    --   61.94  77.00 -73.35   54
 53  ω     27.00 119.00   0.50    0.80    --   61.94  77.00-173.59  184
 54  ω     -9.00   5.50   0.50    0.80    --   61.94 -57.00  60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            146901
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        51.217
_diffrn_reflns_theta_max         51.217
_diffrn_reflns_theta_min         1.958
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.778
_exptl_crystal_description       block
_exptl_crystal_F_000             8820
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_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     1175
_refine_ls_number_reflns         16963
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0722
_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)+(0.1493P)²+51.5653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                15874
_reflns_number_total             16963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03599b2.cif
_cod_data_source_block           9120-hb-100k_auto_sq
_cod_depositor_comments
'Adding full bibliography for 1572552--1572553.cif.'
_cod_original_cell_volume        35437.1(5)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               1572552
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.872
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.89(3)
 0.11(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C154-O132
 1.45 with sigma of 0.005
 C130-C139
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C165 \\sim O17 \\sim C195 \\sim C181 \\sim C154 \\sim O132: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5.a Riding coordinates:
 C163(H16E,H16F,H16G)
5.b Ternary CH refined with riding coordinates:
 C75(H75), C182(H182), C3(H3), C20(H20), C217(H217), C205(H205), C160(H160),
 C171(H171)
5.c Secondary CH2 refined with riding coordinates:
 N208(H20A,H20B), N219(H21A,H21B), N73(H73A,H73B), N196(H19A,H19B), C221(H22A,
 H22B), C172(H17A,H17B), C218(H21C,H21D), C85(H85A,H85B), C199(H19C,H19D),
 C142(H14A,H14B), C167(H16A,H16B), C141(H14C,H14D), C135(H13A,H13B), C169(H16C,
 H16D), C151(H15A,H15B), C185(H18A,H18B), C144(H14E,H14F), C130(H13I,H13J),
 C140(H14G,H14H), C152(H15C,H15D), C137(H13C,H13D), C164(H16H,H16I), C136(H13E,
 H13F), C147(H14I,H14J), C150(H15E,H15F), C154(H15J,H15K), C138(H13G,H13H),
 C139(H13K,H13L), C195(H19E,H19F), C161(H16J,H16K), C165(H16L,H16M), C181(H18C,
 H18D)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N18(H18), C180(H180), N213(H213), N198(H198), C200(H200), C10(H10),
 C61(H61), C192(H192), C206(H206), C8(H8), C77(H77), C211(H211), C222(H222),
 C215(H215), C81(H81), C220(H220), C87(H87), C201(H201), C203(H203), C126(H126),
  C183(H183), C159(H159), C133(H133), C145(H145), C128(H128), C129(H129),
 C156(H156), C143(H143), C157(H157), C175(H175), C170(H170), C168(H168),
 C187(H187), C158(H158), C134(H134), C146(H146), C153(H153), C131(H131),
 C189(H189)
5.e Idealised Me refined as rotating group:
 C177(H17C,H17D,H17E), C155(H15G,H15H,H15I), C179(H17F,H17G,H17H)
;
_platon_squeeze_void_probe_radius 1.20
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Cl20 Cl 0.74407(8) 0.47811(9) 0.59667(5) 0.0820(6) Uani 1 1 d . . . . .
Cl17 Cl 0.65011(10) 0.75676(9) 0.33437(6) 0.0926(7) Uani 1 1 d . . . . .
Cl1 Cl 1.01163(15) 0.61259(11) 0.54458(8) 0.1305(11) Uani 1 1 d . . . . .
Cl4 Cl 1.0127(2) 0.51806(17) 0.33049(11) 0.1631(15) Uani 1 1 d . . . . .
O210 O 1.0376(2) 0.7894(2) 0.18909(12) 0.0750(15) Uani 1 1 d . . . . .
O22 O 0.6459(3) 0.5286(2) 0.72002(12) 0.0834(16) Uani 1 1 d . . . . .
O9 O 0.6102(2) 0.4555(2) 0.69506(12) 0.0746(15) Uani 1 1 d . . . . .
O59 O 0.8327(3) 0.8796(3) 0.46970(18) 0.111(2) Uani 1 1 d . . . . .
O194 O 1.0400(3) 0.7248(2) 0.16661(14) 0.0854(17) Uani 1 1 d . . . . .
C83 C 0.6184(3) 0.4991(3) 0.6973(2) 0.069(2) Uani 1 1 d . . . . .
N208 N 0.5338(2) 0.4083(2) 0.59025(13) 0.0636(16) Uani 1 1 d . . . . .
H20A H 0.565961 0.426619 0.598038 0.076 Uiso 1 1 calc R U . . .
H20B H 0.524019 0.431273 0.584874 0.076 Uiso 1 1 calc R U . . .
N1 N 1.1679(3) 0.8491(2) 0.26938(14) 0.0676(17) Uani 1 1 d . . . . .
H1 H 1.174198 0.847836 0.288246 0.081 Uiso 1 1 calc R U . . .
N219 N 1.1511(2) 0.9189(2) 0.29783(14) 0.0684(17) Uani 1 1 d . . . . .
H21A H 1.125976 0.920342 0.287411 0.082 Uiso 1 1 calc R U . . .
H21B H 1.140047 0.885313 0.301773 0.082 Uiso 1 1 calc R U . . .
N73 N 0.7217(3) 0.7465(2) 0.65206(17) 0.0759(19) Uani 1 1 d . . . . .
H73A H 0.698555 0.730806 0.637262 0.091 Uiso 1 1 calc R U . . .
H73B H 0.738337 0.728548 0.654969 0.091 Uiso 1 1 calc R U . . .
N18 N 0.5484(2) 0.4458(3) 0.64905(16) 0.0739(18) Uani 1 1 d . . . . .
H18 H 0.569541 0.434207 0.652620 0.089 Uiso 1 1 calc R U . . .
O67 O 1.1396(3) 0.7733(3) 0.31473(16) 0.106(2) Uani 1 1 d . . . . .
C180 C 0.6663(3) 0.4644(3) 0.52826(18) 0.077(2) Uani 1 1 d . . . . .
H180 H 0.699858 0.468943 0.530010 0.092 Uiso 1 1 calc R U . . .
N196 N 0.9726(3) 0.5856(3) 0.24155(18) 0.087(2) Uani 1 1 d . . . . .
H19A H 0.972318 0.614402 0.235676 0.104 Uiso 1 1 calc R U . . .
H19B H 0.994347 0.594458 0.257210 0.104 Uiso 1 1 calc R U . . .
O65 O 0.9153(3) 0.9690(4) 0.4939(2) 0.137(3) Uani 1 1 d . . . . .
C174 C 0.5776(3) 0.4188(3) 0.54407(17) 0.071(2) Uani 1 1 d . . . . .
C186 C 0.6004(3) 0.5251(3) 0.67643(18) 0.062(2) Uani 1 1 d . . . . .
N213 N 1.0506(3) 0.6625(3) 0.20714(16) 0.0782(19) Uani 1 1 d . . . . .
H213 H 1.031622 0.663463 0.192606 0.094 Uiso 1 1 calc R U . . .
C190 C 0.8294(3) 0.7649(3) 0.52974(19) 0.073(2) Uani 1 1 d . . . . .
C16 C 0.6053(3) 0.6056(3) 0.66103(19) 0.070(2) Uani 1 1 d . . . . .
C75 C 0.9943(3) 0.5694(3) 0.2171(2) 0.081(2) Uani 1 1 d . . . . .
H75 H 0.973491 0.565127 0.198990 0.097 Uiso 1 1 calc R U . . .
O69 O 1.1802(3) 0.7328(3) 0.29730(17) 0.112(2) Uani 1 1 d . . . . .
N198 N 0.6278(3) 0.6584(2) 0.66309(17) 0.0781(19) Uani 1 1 d . . . . .
H198 H 0.623502 0.675265 0.648560 0.094 Uiso 1 1 calc R U . . .
C200 C 0.8368(3) 0.6559(4) 0.38672(19) 0.076(2) Uani 1 1 d . . . . .
H200 H 0.831090 0.684232 0.386234 0.091 Uiso 1 1 calc R U . . .
C182 C 1.0482(3) 0.6146(3) 0.2118(2) 0.076(2) Uani 1 1 d . . . . .
H182 H 1.068709 0.618411 0.229965 0.092 Uiso 1 1 calc R U . . .
C10 C 0.6271(4) 0.4272(4) 0.54596(17) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.634645 0.407591 0.559390 0.093 Uiso 1 1 calc R U . . .
C79 C 1.1356(3) 0.7571(3) 0.26335(19) 0.068(2) Uani 1 1 d . . . . .
C221 C 0.8422(5) 0.9296(4) 0.4621(2) 0.101(3) Uani 1 1 d . . . . .
H22A H 0.809020 0.927733 0.457618 0.121 Uiso 1 1 calc R U . . .
H22B H 0.863495 0.941290 0.444023 0.121 Uiso 1 1 calc R U . . .
C61 C 0.8726(4) 0.5829(3) 0.2787(2) 0.079(2) Uani 1 1 d . . . . .
H61 H 0.862827 0.591389 0.260590 0.095 Uiso 1 1 calc R U . . .
C184 C 0.5655(3) 0.4974(3) 0.65378(17) 0.0591(19) Uani 1 1 d . . . . .
C192 C 0.5686(3) 0.4483(4) 0.5232(2) 0.084(3) Uani 1 1 d . . . . .
H192 H 0.534919 0.443255 0.520836 0.100 Uiso 1 1 calc R U . . .
C71 C 1.1557(4) 0.7536(4) 0.2925(2) 0.086(3) Uani 1 1 d . . . . .
C63 C 1.1169(3) 0.9138(3) 0.34715(18) 0.072(2) Uani 1 1 d . . . . .
C3 C 1.1986(3) 0.9398(3) 0.27877(17) 0.0621(19) Uani 1 1 d . . . . .
H3 H 1.228068 0.943657 0.290961 0.074 Uiso 1 1 calc R U . . .
C19 C 1.1399(3) 0.8028(3) 0.25325(18) 0.063(2) Uani 1 1 d . . . . .
C209 C 1.0514(3) 0.7550(3) 0.1884(2) 0.072(2) Uani 1 1 d . . . . .
C172 C 0.4441(3) 0.3386(3) 0.6026(2) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.429902 0.358534 0.593222 0.092 Uiso 1 1 calc R U . . .
H17B H 0.445935 0.315842 0.587395 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6587(3) 0.4940(4) 0.50882(17) 0.076(2) Uani 1 1 d . . . . .
C176 C 0.8993(4) 0.5582(4) 0.2773(2) 0.086(3) Uani 1 1 d . . . . .
C206 C 0.7938(3) 0.7426(3) 0.50807(17) 0.071(2) Uani 1 1 d . . . . .
H206 H 0.761798 0.741516 0.510004 0.085 Uiso 1 1 calc R U . . .
C8 C 1.0830(3) 0.8465(3) 0.38410(19) 0.075(2) Uani 1 1 d . . . . .
H8 H 1.087654 0.823196 0.396100 0.090 Uiso 1 1 calc R U . . .
C188 C 0.7007(3) 0.5344(4) 0.49148(16) 0.072(2) Uani 1 1 d . . . . .
C77 C 1.1111(3) 0.7995(3) 0.22845(17) 0.0597(19) Uani 1 1 d . . . . .
H77 H 1.112666 0.829888 0.221114 0.072 Uiso 1 1 calc R U . . .
C211 C 0.8452(3) 0.6376(4) 0.36098(19) 0.075(2) Uani 1 1 d . . . . .
H211 H 0.843085 0.652562 0.342939 0.090 Uiso 1 1 calc R U . . .
C222 C 1.1213(3) 0.8789(3) 0.3656(2) 0.081(3) Uani 1 1 d . . . . .
H222 H 1.152368 0.877761 0.365268 0.097 Uiso 1 1 calc R U . . .
O17 O 1.0259(3) 0.9395(4) 0.6083(3) 0.141(3) Uani 1 1 d . U . . .
C216 C 0.9929(3) 0.8096(3) 0.40429(16) 0.065(2) Uani 1 1 d . . . . .
C57 C 0.5676(3) 0.5766(3) 0.63988(19) 0.071(2) Uani 1 1 d . . . . .
C20 C 1.1868(3) 0.9000(3) 0.25477(18) 0.0628(19) Uani 1 1 d . . . . .
H20 H 1.158195 0.897827 0.242388 0.075 Uiso 1 1 calc R U . . .
O214 O 0.5119(4) 0.5696(3) 0.6026(3) 0.147(4) Uani 1 1 d . . . . .
C215 C 0.5509(3) 0.5254(3) 0.63597(17) 0.0606(19) Uani 1 1 d . . . . .
H215 H 0.527936 0.508100 0.620119 0.073 Uiso 1 1 calc R U . . .
C81 C 0.6953(4) 0.5471(4) 0.4628(2) 0.091(3) Uani 1 1 d . . . . .
H81 H 0.662480 0.529458 0.453681 0.109 Uiso 1 1 calc R U . . .
C21 C 0.7826(3) 0.7971(3) 0.61331(19) 0.070(2) Uani 1 1 d . . . . .
C15 C 0.7844(3) 0.6136(4) 0.46003(18) 0.073(2) Uani 1 1 d . . . . .
C217 C 0.4988(3) 0.3758(3) 0.61432(18) 0.068(2) Uani 1 1 d . . . . .
H217 H 0.513041 0.354963 0.623048 0.081 Uiso 1 1 calc R U . . .
C218 C 0.5378(3) 0.3828(4) 0.5625(2) 0.085(3) Uani 1 1 d . . . . .
H21C H 0.544824 0.354955 0.567814 0.102 Uiso 1 1 calc R U . . .
H21D H 0.504758 0.367373 0.551762 0.102 Uiso 1 1 calc R U . . .
C85 C 0.8684(5) 0.9677(4) 0.4858(3) 0.110(4) Uani 1 1 d . . . . .
H85A H 0.876151 1.002089 0.478908 0.132 Uiso 1 1 calc R U . . .
H85B H 0.845601 0.958489 0.503230 0.132 Uiso 1 1 calc R U . . .
C220 C 0.8581(3) 0.5971(4) 0.3045(2) 0.078(2) Uani 1 1 d . . . . .
H220 H 0.840480 0.615870 0.303707 0.093 Uiso 1 1 calc R U . . .
C87 C 0.8760(4) 0.7657(4) 0.52581(19) 0.085(3) Uani 1 1 d . . . . .
H87 H 0.901335 0.780421 0.540824 0.101 Uiso 1 1 calc R U . . .
C223 C 1.0363(3) 0.8470(3) 0.38561(16) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.8365(3) 0.6334(4) 0.41373(18) 0.079(3) Uani 1 1 d . . . . .
C89 C 0.8698(3) 0.5833(4) 0.3321(2) 0.081(3) Uani 1 1 d . . . . .
C225 C 0.8561(3) 0.5998(4) 0.35987(19) 0.078(2) Uani 1 1 d . . . . .
C199 C 1.2326(3) 0.9168(3) 0.23527(18) 0.072(2) Uani 1 1 d . . . . .
H19C H 1.223405 0.892121 0.218755 0.087 Uiso 1 1 calc R U . . .
H19D H 1.260394 0.916198 0.246731 0.087 Uiso 1 1 calc R U . . .
C205 C 0.4967(3) 0.4099(3) 0.63835(16) 0.0611(19) Uani 1 1 d . . . . .
H205 H 0.481965 0.430311 0.629600 0.073 Uiso 1 1 calc R U . . .
C201 C 0.8423(4) 0.5898(5) 0.4123(2) 0.096(3) Uani 1 1 d . . . . .
H201 H 0.839044 0.571283 0.429948 0.115 Uiso 1 1 calc R U . . .
C203 C 0.6093(3) 0.4853(4) 0.50584(19) 0.081(3) Uani 1 1 d . . . . .
H203 H 0.602524 0.504676 0.491791 0.097 Uiso 1 1 calc R U . . .
C142 C 0.7604(3) 0.8004(3) 0.6424(2) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.743441 0.821270 0.640275 0.106 Uiso 1 1 calc R U . . .
H14B H 0.787993 0.816992 0.657343 0.106 Uiso 1 1 calc R U . . .
C197 C 0.8481(3) 0.7231(4) 0.47919(18) 0.078(2) Uani 1 1 d . . . . .
C126 C 0.6200(3) 0.5768(3) 0.68006(19) 0.071(2) Uani 1 1 d . . . . .
H126 H 0.643803 0.594091 0.695534 0.085 Uiso 1 1 calc R U . . .
C127 C 0.8167(3) 0.7809(3) 0.5575(2) 0.074(2) Uani 1 1 d . . . . .
C183 C 0.8025(3) 0.7215(3) 0.48345(18) 0.069(2) Uani 1 1 d . . . . .
H183 H 0.776217 0.705402 0.469050 0.083 Uiso 1 1 calc R U . . .
C159 C 1.1067(3) 0.7118(3) 0.24799(19) 0.070(2) Uani 1 1 d . . . . .
H159 H 1.105849 0.681716 0.255246 0.084 Uiso 1 1 calc R U . . .
C167 C 0.4096(4) 0.3068(3) 0.6269(2) 0.095(3) Uani 1 1 d . . . . .
H16A H 0.421632 0.283832 0.634657 0.114 Uiso 1 1 calc R U . . .
H16B H 0.374444 0.285011 0.619020 0.114 Uiso 1 1 calc R U . . .
C149 C 0.9073(3) 0.7379(4) 0.43634(17) 0.077(3) Uani 1 1 d . . . . .
O132 O 1.0297(4) 0.8682(4) 0.5705(3) 0.168(4) Uani 1 1 d D U . . .
C133 C 0.7496(3) 0.5629(3) 0.50396(16) 0.072(2) Uani 1 1 d . . . . .
H133 H 0.754975 0.555564 0.523617 0.086 Uiso 1 1 calc R U . . .
C145 C 0.8237(3) 0.7875(3) 0.61089(19) 0.072(2) Uani 1 1 d . . . . .
H145 H 0.839582 0.785367 0.628517 0.086 Uiso 1 1 calc R U . . .
C128 C 0.9428(4) 0.7253(4) 0.42558(19) 0.087(3) Uani 1 1 d . . . . .
H128 H 0.937751 0.691840 0.428721 0.105 Uiso 1 1 calc R U . . .
C193 C 0.5457(4) 0.6024(4) 0.6213(2) 0.082(2) Uani 1 1 d . . . . .
C141 C 0.4083(4) 0.3400(3) 0.6519(2) 0.090(3) Uani 1 1 d . . . . .
H14C H 0.391693 0.359380 0.644771 0.107 Uiso 1 1 calc R U . . .
H14D H 0.387416 0.317689 0.668337 0.107 Uiso 1 1 calc R U . . .
C162 C 0.8596(3) 0.7002(4) 0.45218(17) 0.074(2) Uani 1 1 d . . . . .
C129 C 0.9588(3) 0.8233(3) 0.41591(17) 0.067(2) Uani 1 1 d . . . . .
H129 H 0.964308 0.857082 0.413362 0.081 Uiso 1 1 calc R U . . .
C135 C 1.2619(3) 1.0095(3) 0.24759(17) 0.074(2) Uani 1 1 d . . . . .
H13A H 1.272258 1.043527 0.238909 0.088 Uiso 1 1 calc R U . . .
H13B H 1.289899 1.013046 0.260634 0.088 Uiso 1 1 calc R U . . .
C169 C 0.4616(4) 0.3773(3) 0.6629(2) 0.083(3) Uani 1 1 d . . . . .
H16C H 0.459459 0.399938 0.678033 0.100 Uiso 1 1 calc R U . . .
H16D H 0.476403 0.357925 0.672384 0.100 Uiso 1 1 calc R U . . .
C156 C 0.9857(3) 0.7614(3) 0.41024(17) 0.071(2) Uani 1 1 d . . . . .
H156 H 1.010498 0.752864 0.403716 0.085 Uiso 1 1 calc R U . . .
C151 C 1.2525(4) 0.9705(3) 0.2228(2) 0.082(3) Uani 1 1 d . . . . .
H15A H 1.227129 0.969869 0.208576 0.098 Uiso 1 1 calc R U . . .
H15B H 1.284978 0.981337 0.211979 0.098 Uiso 1 1 calc R U . . .
C173 C 0.8290(3) 0.6540(4) 0.44269(19) 0.078(2) Uani 1 1 d . . . . .
C143 C 0.8417(3) 0.7813(3) 0.58487(18) 0.070(2) Uani 1 1 d . . . . .
H143 H 0.871006 0.777161 0.584519 0.084 Uiso 1 1 calc R U . . .
C157 C 0.7908(3) 0.6019(4) 0.48831(16) 0.076(2) Uani 1 1 d . . . . .
H157 H 0.823537 0.620549 0.497464 0.092 Uiso 1 1 calc R U . . .
C175 C 0.7614(5) 0.8005(4) 0.5867(3) 0.096(3) Uani 1 1 d . . . . .
H175 H 0.733951 0.807569 0.587276 0.115 Uiso 1 1 calc R U . . .
C148 C 1.0787(3) 0.7074(3) 0.22248(19) 0.065(2) Uani 1 1 d . . . . .
C170 C 1.0702(3) 0.9131(3) 0.34864(17) 0.068(2) Uani 1 1 d . . . . .
H170 H 1.064574 0.934852 0.335870 0.081 Uiso 1 1 calc R U . . .
C168 C 0.8865(3) 0.7461(4) 0.5011(2) 0.082(3) Uani 1 1 d . . . . .
H168 H 0.918790 0.747888 0.498851 0.099 Uiso 1 1 calc R U . . .
C185 C 0.9179(4) 0.5464(4) 0.2525(3) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.893688 0.540207 0.236117 0.112 Uiso 1 1 calc R U . . .
H18B H 0.917047 0.513513 0.256301 0.112 Uiso 1 1 calc R U . . .
C144 C 1.1584(3) 0.9461(3) 0.32580(16) 0.0626(19) Uani 1 1 d . . . . .
H14E H 1.158252 0.978484 0.322199 0.075 Uiso 1 1 calc R U . . .
H14F H 1.192093 0.954805 0.334334 0.075 Uiso 1 1 calc R U . . .
C160 C 0.6931(4) 0.7443(3) 0.6799(2) 0.081(3) Uani 1 1 d . . . . .
H160 H 0.670731 0.759345 0.675650 0.097 Uiso 1 1 calc R U . . .
C187 C 0.7779(4) 0.7942(4) 0.5604(2) 0.090(3) Uani 1 1 d . . . . .
H187 H 0.762912 0.798769 0.543003 0.107 Uiso 1 1 calc R U . . .
C158 C 0.9161(3) 0.7864(4) 0.43145(18) 0.079(2) Uani 1 1 d . . . . .
H158 H 0.892219 0.795466 0.438939 0.095 Uiso 1 1 calc R U . . .
C134 C 0.7349(4) 0.5835(4) 0.44755(18) 0.088(3) Uani 1 1 d . . . . .
H134 H 0.729634 0.589361 0.427578 0.106 Uiso 1 1 calc R U . . .
C166 C 1.0808(3) 0.7544(3) 0.21444(17) 0.0595(19) Uani 1 1 d . . . . .
C171 C 0.6577(4) 0.6862(3) 0.6879(2) 0.086(3) Uani 1 1 d . . . . .
H171 H 0.680603 0.672047 0.692944 0.103 Uiso 1 1 calc R U . . .
C146 C 1.0316(3) 0.8814(3) 0.3683(2) 0.077(2) Uani 1 1 d . . . . .
H146 H 1.001414 0.883862 0.369620 0.093 Uiso 1 1 calc R U . . .
C163 C 0.6670(4) 0.5096(4) 0.7407(2) 0.087(3) Uani 1 1 d . . . . .
H16E H 0.659929 0.475383 0.734645 0.130 Uiso 1 1 d R U . . .
H16F H 0.651669 0.507383 0.760165 0.130 Uiso 1 1 d R U . . .
H16G H 0.704249 0.532803 0.741845 0.130 Uiso 1 1 d R U . . .
C153 C 0.8525(4) 0.5728(4) 0.3860(2) 0.098(3) Uani 1 1 d . . . . .
H153 H 0.857025 0.543693 0.385719 0.117 Uiso 1 1 calc R U . . .
C130 C 0.8822(5) 0.8846(4) 0.4793(2) 0.099(3) Uani 1 1 d D . . . .
H13I H 0.876231 0.850511 0.485454 0.119 Uiso 1 1 calc R U . . .
H13J H 0.906148 0.896223 0.462314 0.119 Uiso 1 1 calc R U . . .
O191 O 0.5504(4) 0.6426(4) 0.6237(3) 0.163(4) Uani 1 1 d . . . . .
C131 C 0.9123(5) 0.5440(5) 0.3064(3) 0.111(4) Uani 1 1 d . . . . .
H131 H 0.930639 0.525913 0.307675 0.133 Uiso 1 1 calc R U . . .
C140 C 1.0722(4) 0.6005(4) 0.1870(2) 0.089(3) Uani 1 1 d . . . . .
H14G H 1.054087 0.599327 0.168447 0.106 Uiso 1 1 calc R U . . .
H14H H 1.108291 0.628353 0.184835 0.106 Uiso 1 1 calc R U . . .
C152 C 1.0186(4) 0.5086(4) 0.1963(3) 0.112(4) Uani 1 1 d . . . . .
H15C H 1.019843 0.476993 0.200662 0.134 Uiso 1 1 calc R U . . .
H15D H 0.997206 0.502039 0.178396 0.134 Uiso 1 1 calc R U . . .
C137 C 0.9928(4) 0.5202(3) 0.2226(3) 0.113(4) Uani 1 1 d . . . . .
H13C H 0.956684 0.492270 0.224701 0.135 Uiso 1 1 calc R U . . .
H13D H 1.011189 0.522442 0.241146 0.135 Uiso 1 1 calc R U . . .
C164 C 0.7278(4) 0.7734(3) 0.7046(2) 0.087(3) Uani 1 1 d . . . . .
H16H H 0.748948 0.809966 0.698961 0.104 Uiso 1 1 calc R U . . .
H16I H 0.751149 0.759828 0.708711 0.104 Uiso 1 1 calc R U . . .
C136 C 0.6266(4) 0.6823(4) 0.7158(2) 0.098(3) Uani 1 1 d . . . . .
H13E H 0.602997 0.695283 0.711142 0.117 Uiso 1 1 calc R U . . .
H13F H 0.605435 0.645632 0.721352 0.117 Uiso 1 1 calc R U . . .
C189 C 0.8964(5) 0.5587(5) 0.3315(3) 0.116(4) Uani 1 1 d . . . . .
H189 H 0.905300 0.550385 0.350010 0.139 Uiso 1 1 calc R U . . .
C147 C 1.2120(3) 0.9905(3) 0.2657(2) 0.077(2) Uani 1 1 d . . . . .
H14I H 1.217302 1.015383 0.281477 0.093 Uiso 1 1 calc R U . . .
H14J H 1.183859 0.986842 0.252717 0.093 Uiso 1 1 calc R U . . .
C150 C 1.0716(4) 0.5513(4) 0.1901(3) 0.113(4) Uani 1 1 d . . . . .
H15E H 1.094704 0.553959 0.206431 0.135 Uiso 1 1 calc R U . . .
H15F H 1.084464 0.543889 0.171690 0.135 Uiso 1 1 calc R U . . .
C177 C 0.4829(7) 0.5950(6) 0.5877(5) 0.196(10) Uani 1 1 d . . . . .
H17C H 0.497073 0.607326 0.567982 0.294 Uiso 1 1 calc R U . . .
H17D H 0.487205 0.623912 0.599800 0.294 Uiso 1 1 calc R U . . .
H17E H 0.446272 0.569509 0.586096 0.294 Uiso 1 1 calc R U . . .
C154 C 0.9842(5) 0.8726(6) 0.5722(4) 0.152(4) Uani 1 1 d D U . . .
H15J H 0.960172 0.848484 0.587150 0.183 Uiso 1 1 calc R U . . .
H15K H 0.966544 0.864597 0.552891 0.183 Uiso 1 1 calc R U . . .
C155 C 1.0092(5) 0.7905(5) 0.1622(3) 0.119(4) Uani 1 1 d . . . . .
H15G H 1.033685 0.808642 0.146274 0.179 Uiso 1 1 calc R U . . .
H15H H 0.990211 0.808280 0.166839 0.179 Uiso 1 1 calc R U . . .
H15I H 0.985031 0.755230 0.155968 0.179 Uiso 1 1 calc R U . . .
C138 C 0.6958(4) 0.7686(4) 0.7329(2) 0.101(3) Uani 1 1 d . . . . .
H13G H 0.719608 0.786540 0.749537 0.121 Uiso 1 1 calc R U . . .
H13H H 0.675360 0.785613 0.729398 0.121 Uiso 1 1 calc R U . . .
C139 C 0.9047(4) 0.9191(6) 0.5025(3) 0.109(3) Uani 1 1 d D . . . .
H13K H 0.937079 0.920340 0.508304 0.131 Uiso 1 1 calc R U . . .
H13L H 0.881352 0.907310 0.519702 0.131 Uiso 1 1 calc R U . . .
C179 C 1.1521(6) 0.7658(5) 0.3448(3) 0.121(4) Uani 1 1 d . . . . .
H17F H 1.189431 0.785366 0.347552 0.181 Uiso 1 1 calc R U . . .
H17G H 1.139645 0.729249 0.348104 0.181 Uiso 1 1 calc R U . . .
H17H H 1.135656 0.777848 0.358868 0.181 Uiso 1 1 calc R U . . .
C195 C 1.0695(6) 0.9331(6) 0.6081(4) 0.142(4) Uani 1 1 d . U . . .
H19E H 1.085114 0.939984 0.628018 0.171 Uiso 1 1 calc R U . . .
H19F H 1.095440 0.957772 0.594105 0.171 Uiso 1 1 calc R U . . .
C161 C 0.6592(5) 0.7114(4) 0.7415(2) 0.107(4) Uani 1 1 d . . . . .
H16J H 0.679681 0.695754 0.748085 0.128 Uiso 1 1 calc R U . . .
H16K H 0.636948 0.709673 0.758146 0.128 Uiso 1 1 calc R U . . .
C165 C 1.0541(6) 0.8818(7) 0.5994(5) 0.160(5) Uani 1 1 d . U . . .
H16L H 1.029906 0.857737 0.614267 0.192 Uiso 1 1 calc R U . . .
H16M H 1.084700 0.877504 0.599130 0.192 Uiso 1 1 calc R U . . .
C181 C 1.0014(7) 0.9263(7) 0.5808(5) 0.167(5) Uani 1 1 d . U . . .
H18C H 1.025305 0.949717 0.565590 0.201 Uiso 1 1 calc R U . . .
H18D H 0.971231 0.931307 0.581369 0.201 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C209 O210 C155 114.4(8) . . ?
C83 O22 C163 119.8(7) . . ?
C221 O59 C130 107.6(8) . . ?
O22 C83 C186 113.9(7) . . ?
O9 C83 O22 120.4(8) . . ?
O9 C83 C186 125.7(9) . . ?
H20A N208 H20B 107.0 . . ?
C217 N208 H20A 107.5 . . ?
C217 N208 H20B 107.5 . . ?
C217 N208 C218 119.1(6) . . ?
C218 N208 H20A 107.5 . . ?
C218 N208 H20B 107.5 . . ?
C19 N1 H1 119.6 . . ?
C19 N1 C20 120.8(6) . . ?
C20 N1 H1 119.6 . . ?
H21A N219 H21B 107.6 . . ?
C3 N219 H21A 108.6 . . ?
C3 N219 H21B 108.6 . . ?
C144 N219 H21A 108.6 . . ?
C144 N219 H21B 108.6 . . ?
C144 N219 C3 114.7(6) . . ?
H73A N73 H73B 107.7 . . ?
C142 N73 H73A 108.8 . . ?
C142 N73 H73B 108.8 . . ?
C160 N73 H73A 108.8 . . ?
C160 N73 H73B 108.8 . . ?
C160 N73 C142 113.9(7) . . ?
C184 N18 H18 118.6 . . ?
C184 N18 C205 122.7(6) . . ?
C205 N18 H18 118.6 . . ?
C71 O67 C179 116.3(8) . . ?
C10 C180 H180 118.4 . . ?
C5 C180 H180 118.4 . . ?
C5 C180 C10 123.1(9) . . ?
H19A N196 H19B 107.2 . . ?
C75 N196 H19A 107.9 . . ?
C75 N196 H19B 107.9 . . ?
C75 N196 C185 117.6(7) . . ?
C185 N196 H19A 107.9 . . ?
C185 N196 H19B 107.9 . . ?
C139 O65 C85 109.9(8) . . ?
C10 C174 C192 117.0(7) . . ?
C10 C174 C218 121.6(8) . . ?
C192 C174 C218 121.4(8) . . ?
C184 C186 C83 120.9(7) . . ?
C126 C186 C83 117.2(8) . . ?
C126 C186 C184 121.9(8) . . ?
C182 N213 H213 116.0 . . ?
C148 N213 H213 116.0 . . ?
C148 N213 C182 128.0(8) . . ?
C206 C190 C87 116.8(9) . . ?
C206 C190 C127 121.0(8) . . ?
C87 C190 C127 121.7(8) . . ?
N198 C16 C57 122.6(8) . . ?
N198 C16 C126 121.9(8) . . ?
C57 C16 C126 115.4(7) . . ?
N196 C75 H75 107.7 . . ?
N196 C75 C182 105.7(7) . . ?
C182 C75 H75 107.7 . . ?
C137 C75 N196 113.7(8) . . ?
C137 C75 H75 107.7 . . ?
C137 C75 C182 114.0(8) . . ?
C16 N198 H198 118.9 . . ?
C16 N198 C171 122.2(7) . . ?
C171 N198 H198 118.9 . . ?
C211 C200 H200 119.6 . . ?
C211 C200 C11 120.8(9) . . ?
C11 C200 H200 119.6 . . ?
N213 C182 C75 114.8(7) . . ?
N213 C182 H182 107.0 . . ?
N213 C182 C140 112.7(7) . . ?
C75 C182 H182 107.0 . . ?
C140 C182 C75 108.1(7) . . ?
C140 C182 H182 107.0 . . ?
C180 C10 H10 119.7 . . ?
C174 C10 C180 120.7(8) . . ?
C174 C10 H10 119.7 . . ?
C19 C79 C71 121.6(8) . . ?
C159 C79 C71 117.3(8) . . ?
C159 C79 C19 120.7(8) . . ?
O59 C221 H22A 109.0 . . ?
O59 C221 H22B 109.0 . . ?
O59 C221 C85 112.9(9) . . ?
H22A C221 H22B 107.8 . . ?
C85 C221 H22A 109.0 . . ?
C85 C221 H22B 109.0 . . ?
C176 C61 H61 117.4 . . ?
C176 C61 C220 125.3(9) . . ?
C220 C61 H61 117.4 . . ?
N18 C184 C186 121.6(7) . . ?
C215 C184 N18 122.4(7) . . ?
C215 C184 C186 115.9(7) . . ?
C174 C192 H192 119.9 . . ?
C203 C192 C174 120.3(8) . . ?
C203 C192 H192 119.9 . . ?
O67 C71 C79 112.4(9) . . ?
O69 C71 O67 122.1(8) . . ?
O69 C71 C79 125.3(10) . . ?
C222 C63 C144 120.8(8) . . ?
C170 C63 C222 115.6(7) . . ?
C170 C63 C144 123.4(8) . . ?
N219 C3 H3 109.3 . . ?
N219 C3 C20 106.3(6) . . ?
C20 C3 H3 109.3 . . ?
C147 C3 N219 111.7(6) . . ?
C147 C3 H3 109.3 . . ?
C147 C3 C20 110.9(7) . . ?
C79 C19 N1 121.1(7) . . ?
C79 C19 C77 116.7(7) . . ?
C77 C19 N1 121.8(6) . . ?
O210 C209 C166 115.0(8) . . ?
O194 C209 O210 120.8(8) . . ?
O194 C209 C166 124.2(7) . . ?
H17A C172 H17B 108.0 . . ?
C217 C172 H17A 109.4 . . ?
C217 C172 H17B 109.4 . . ?
C167 C172 H17A 109.4 . . ?
C167 C172 H17B 109.4 . . ?
C167 C172 C217 111.0(8) . . ?
C180 C5 C188 122.3(8) . . ?
C180 C5 C203 117.3(8) . . ?
C203 C5 C188 120.3(8) . . ?
C61 C176 C185 127.9(10) . . ?
C61 C176 C131 115.5(9) . . ?
C185 C176 C131 116.5(9) . . ?
C190 C206 H206 119.0 . . ?
C190 C206 C183 122.0(8) . . ?
C183 C206 H206 119.0 . . ?
C222 C8 H8 119.6 . . ?
C222 C8 C223 120.8(8) . . ?
C223 C8 H8 119.6 . . ?
C81 C188 C5 124.0(8) . . ?
C81 C188 C133 116.2(7) . . ?
C133 C188 C5 119.8(7) . . ?
C19 C77 H77 119.0 . . ?
C166 C77 C19 122.1(7) . . ?
C166 C77 H77 119.0 . . ?
C200 C211 H211 118.3 . . ?
C225 C211 C200 123.4(8) . . ?
C225 C211 H211 118.3 . . ?
C63 C222 H222 118.7 . . ?
C8 C222 C63 122.6(8) . . ?
C8 C222 H222 118.7 . . ?
C181 O17 C195 110.3(13) . . ?
C129 C216 C223 119.3(8) . . ?
C156 C216 C223 121.6(7) . . ?
C156 C216 C129 119.1(7) . . ?
C16 C57 C193 119.1(8) . . ?
C215 C57 C16 120.9(7) . . ?
C215 C57 C193 119.9(8) . . ?
N1 C20 C3 108.0(6) . . ?
N1 C20 H20 107.9 . . ?
N1 C20 C199 114.9(7) . . ?
C3 C20 H20 107.9 . . ?
C199 C20 C3 110.0(6) . . ?
C199 C20 H20 107.9 . . ?
C193 O214 C177 108.8(11) . . ?
C184 C215 H215 118.1 . . ?
C57 C215 C184 123.8(7) . . ?
C57 C215 H215 118.1 . . ?
C188 C81 H81 119.0 . . ?
C134 C81 C188 122.0(9) . . ?
C134 C81 H81 119.0 . . ?
C145 C21 C142 123.2(8) . . ?
C175 C21 C142 121.2(9) . . ?
C175 C21 C145 115.5(8) . . ?
C157 C15 C173 120.9(8) . . ?
C157 C15 C134 116.6(7) . . ?
C134 C15 C173 122.4(7) . . ?
N208 C217 C172 111.7(7) . . ?
N208 C217 H217 108.4 . . ?
N208 C217 C205 109.6(6) . . ?
C172 C217 H217 108.4 . . ?
C205 C217 C172 110.3(6) . . ?
C205 C217 H217 108.4 . . ?
N208 C218 H21C 109.5 . . ?
N208 C218 H21D 109.5 . . ?
C174 C218 N208 110.8(8) . . ?
C174 C218 H21C 109.5 . . ?
C174 C218 H21D 109.5 . . ?
H21C C218 H21D 108.1 . . ?
O65 C85 C221 110.1(9) . . ?
O65 C85 H85A 109.6 . . ?
O65 C85 H85B 109.6 . . ?
C221 C85 H85A 109.6 . . ?
C221 C85 H85B 109.6 . . ?
H85A C85 H85B 108.1 . . ?
C61 C220 H220 120.2 . . ?
C61 C220 C89 119.5(8) . . ?
C89 C220 H220 120.2 . . ?
C190 C87 H87 118.7 . . ?
C168 C87 C190 122.7(9) . . ?
C168 C87 H87 118.7 . . ?
C8 C223 C216 121.2(7) . . ?
C146 C223 C8 117.5(7) . . ?
C146 C223 C216 121.3(8) . . ?
C200 C11 C201 115.9(9) . . ?
C200 C11 C173 121.9(9) . . ?
C201 C11 C173 122.2(7) . . ?
C220 C89 C225 120.0(8) . . ?
C189 C89 C220 116.7(9) . . ?
C189 C89 C225 123.1(9) . . ?
C211 C225 C89 123.0(7) . . ?
C211 C225 C153 118.6(9) . . ?
C153 C225 C89 118.4(9) . . ?
C20 C199 H19C 109.1 . . ?
C20 C199 H19D 109.1 . . ?
C20 C199 C151 112.5(7) . . ?
H19C C199 H19D 107.8 . . ?
C151 C199 H19C 109.1 . . ?
C151 C199 H19D 109.1 . . ?
N18 C205 C217 110.4(6) . . ?
N18 C205 H205 108.1 . . ?
N18 C205 C169 112.0(7) . . ?
C217 C205 H205 108.1 . . ?
C169 C205 C217 110.0(6) . . ?
C169 C205 H205 108.1 . . ?
C11 C201 H201 118.8 . . ?
C153 C201 C11 122.3(8) . . ?
C153 C201 H201 118.8 . . ?
C192 C203 H203 119.3 . . ?
C5 C203 C192 121.5(8) . . ?
C5 C203 H203 119.3 . . ?
N73 C142 H14A 110.1 . . ?
N73 C142 H14B 110.1 . . ?
C21 C142 N73 108.1(7) . . ?
C21 C142 H14A 110.1 . . ?
C21 C142 H14B 110.1 . . ?
H14A C142 H14B 108.4 . . ?
C183 C197 C162 123.3(8) . . ?
C183 C197 C168 118.6(9) . . ?
C168 C197 C162 118.1(8) . . ?
C186 C126 C16 121.6(8) . . ?
C186 C126 H126 119.2 . . ?
C16 C126 H126 119.2 . . ?
C143 C127 C190 121.3(8) . . ?
C187 C127 C190 123.9(8) . . ?
C187 C127 C143 114.7(8) . . ?
C206 C183 H183 119.3 . . ?
C197 C183 C206 121.4(8) . . ?
C197 C183 H183 119.3 . . ?
C79 C159 H159 117.9 . . ?
C79 C159 C148 124.2(7) . . ?
C148 C159 H159 117.9 . . ?
C172 C167 H16A 109.3 . . ?
C172 C167 H16B 109.3 . . ?
C172 C167 C141 111.5(7) . . ?
H16A C167 H16B 108.0 . . ?
C141 C167 H16A 109.3 . . ?
C141 C167 H16B 109.3 . . ?
C128 C149 C162 122.7(9) . . ?
C158 C149 C128 118.0(8) . . ?
C158 C149 C162 119.3(8) . . ?
C154 O132 C165 107.1(13) . . ?
C188 C133 H133 119.1 . . ?
C188 C133 C157 121.8(7) . . ?
C157 C133 H133 119.1 . . ?
C21 C145 H145 118.2 . . ?
C143 C145 C21 123.5(8) . . ?
C143 C145 H145 118.2 . . ?
C149 C128 H128 119.9 . . ?
C149 C128 C156 120.2(9) . . ?
C156 C128 H128 119.9 . . ?
O214 C193 C57 110.4(8) . . ?
O191 C193 C57 129.4(11) . . ?
O191 C193 O214 119.6(11) . . ?
C167 C141 H14C 109.3 . . ?
C167 C141 H14D 109.3 . . ?
H14C C141 H14D 108.0 . . ?
C169 C141 C167 111.5(8) . . ?
C169 C141 H14C 109.3 . . ?
C169 C141 H14D 109.3 . . ?
C149 C162 C197 113.1(9) . . ?
C173 C162 C197 123.3(8) . . ?
C173 C162 C149 123.5(9) . . ?
C216 C129 H129 120.8 . . ?
C216 C129 C158 118.5(8) . . ?
C158 C129 H129 120.8 . . ?
H13A C135 H13B 108.3 . . ?
C151 C135 H13A 109.8 . . ?
C151 C135 H13B 109.8 . . ?
C151 C135 C147 109.2(7) . . ?
C147 C135 H13A 109.8 . . ?
C147 C135 H13B 109.8 . . ?
C205 C169 C141 112.0(8) . . ?
C205 C169 H16C 109.2 . . ?
C205 C169 H16D 109.2 . . ?
C141 C169 H16C 109.2 . . ?
C141 C169 H16D 109.2 . . ?
H16C C169 H16D 107.9 . . ?
C216 C156 C128 121.1(8) . . ?
C216 C156 H156 119.4 . . ?
C128 C156 H156 119.4 . . ?
C199 C151 C135 111.1(7) . . ?
C199 C151 H15A 109.4 . . ?
C199 C151 H15B 109.4 . . ?
C135 C151 H15A 109.4 . . ?
C135 C151 H15B 109.4 . . ?
H15A C151 H15B 108.0 . . ?
C15 C173 C11 112.2(9) . . ?
C162 C173 C15 124.1(9) . . ?
C162 C173 C11 123.6(8) . . ?
C127 C143 H143 119.8 . . ?
C145 C143 C127 120.4(8) . . ?
C145 C143 H143 119.8 . . ?
C15 C157 C133 120.7(8) . . ?
C15 C157 H157 119.6 . . ?
C133 C157 H157 119.6 . . ?
C21 C175 H175 118.5 . . ?
C187 C175 C21 123.0(10) . . ?
C187 C175 H175 118.5 . . ?
N213 C148 C159 123.9(7) . . ?
N213 C148 C166 123.0(7) . . ?
C159 C148 C166 113.0(7) . . ?
C63 C170 H170 119.0 . . ?
C63 C170 C146 121.9(8) . . ?
C146 C170 H170 119.0 . . ?
C87 C168 C197 118.4(8) . . ?
C87 C168 H168 120.8 . . ?
C197 C168 H168 120.8 . . ?
N196 C185 H18A 107.7 . . ?
N196 C185 H18B 107.7 . . ?
C176 C185 N196 118.6(9) . . ?
C176 C185 H18A 107.7 . . ?
C176 C185 H18B 107.7 . . ?
H18A C185 H18B 107.1 . . ?
N219 C144 C63 110.9(6) . . ?
N219 C144 H14E 109.5 . . ?
N219 C144 H14F 109.5 . . ?
C63 C144 H14E 109.5 . . ?
C63 C144 H14F 109.5 . . ?
H14E C144 H14F 108.0 . . ?
N73 C160 H160 108.3 . . ?
N73 C160 C171 107.2(7) . . ?
C171 C160 H160 108.3 . . ?
C164 C160 N73 112.8(7) . . ?
C164 C160 H160 108.3 . . ?
C164 C160 C171 111.8(8) . . ?
C127 C187 H187 118.8 . . ?
C175 C187 C127 122.3(9) . . ?
C175 C187 H187 118.8 . . ?
C149 C158 C129 122.9(8) . . ?
C149 C158 H158 118.6 . . ?
C129 C158 H158 118.6 . . ?
C81 C134 C15 122.5(8) . . ?
C81 C134 H134 118.7 . . ?
C15 C134 H134 118.7 . . ?
C77 C166 C209 117.9(7) . . ?
C77 C166 C148 123.1(7) . . ?
C148 C166 C209 118.9(7) . . ?
N198 C171 C160 110.7(8) . . ?
N198 C171 H171 107.4 . . ?
N198 C171 C136 115.0(8) . . ?
C160 C171 H171 107.4 . . ?
C136 C171 C160 108.7(8) . . ?
C136 C171 H171 107.4 . . ?
C223 C146 C170 121.5(8) . . ?
C223 C146 H146 119.3 . . ?
C170 C146 H146 119.3 . . ?
O22 C163 H16E 109.5 . . ?
O22 C163 H16F 109.5 . . ?
O22 C163 H16G 109.4 . . ?
H16E C163 H16F 109.4 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C225 C153 H153 120.8 . . ?
C201 C153 C225 118.5(9) . . ?
C201 C153 H153 120.8 . . ?
O59 C130 H13I 109.0 . . ?
O59 C130 H13J 109.0 . . ?
H13I C130 H13J 107.8 . . ?
C139 C130 O59 112.9(9) . . ?
C139 C130 H13I 109.0 . . ?
C139 C130 H13J 109.0 . . ?
C176 C131 H131 121.6 . . ?
C189 C131 C176 116.7(9) . . ?
C189 C131 H131 121.6 . . ?
C182 C140 H14G 108.2 . . ?
C182 C140 H14H 108.2 . . ?
H14G C140 H14H 107.4 . . ?
C150 C140 C182 116.3(8) . . ?
C150 C140 H14G 108.2 . . ?
C150 C140 H14H 108.2 . . ?
H15C C152 H15D 107.8 . . ?
C137 C152 H15C 109.0 . . ?
C137 C152 H15D 109.0 . . ?
C150 C152 H15C 109.0 . . ?
C150 C152 H15D 109.0 . . ?
C150 C152 C137 112.9(9) . . ?
C75 C137 C152 109.0(9) . . ?
C75 C137 H13C 109.9 . . ?
C75 C137 H13D 109.9 . . ?
C152 C137 H13C 109.9 . . ?
C152 C137 H13D 109.9 . . ?
H13C C137 H13D 108.3 . . ?
C160 C164 H16H 109.6 . . ?
C160 C164 H16I 109.6 . . ?
C160 C164 C138 110.3(8) . . ?
H16H C164 H16I 108.1 . . ?
C138 C164 H16H 109.6 . . ?
C138 C164 H16I 109.6 . . ?
C171 C136 H13E 108.8 . . ?
C171 C136 H13F 108.8 . . ?
H13E C136 H13F 107.7 . . ?
C161 C136 C171 113.7(9) . . ?
C161 C136 H13E 108.8 . . ?
C161 C136 H13F 108.8 . . ?
C89 C189 C131 126.2(10) . . ?
C89 C189 H189 116.9 . . ?
C131 C189 H189 116.9 . . ?
C3 C147 C135 107.8(7) . . ?
C3 C147 H14I 110.1 . . ?
C3 C147 H14J 110.1 . . ?
C135 C147 H14I 110.1 . . ?
C135 C147 H14J 110.1 . . ?
H14I C147 H14J 108.5 . . ?
C140 C150 C152 110.6(9) . . ?
C140 C150 H15E 109.5 . . ?
C140 C150 H15F 109.5 . . ?
C152 C150 H15E 109.5 . . ?
C152 C150 H15F 109.5 . . ?
H15E C150 H15F 108.1 . . ?
O214 C177 H17C 109.5 . . ?
O214 C177 H17D 109.5 . . ?
O214 C177 H17E 109.5 . . ?
H17C C177 H17D 109.5 . . ?
H17C C177 H17E 109.5 . . ?
H17D C177 H17E 109.5 . . ?
O132 C154 H15J 110.4 . . ?
O132 C154 H15K 110.4 . . ?
O132 C154 C181 106.6(12) . . ?
H15J C154 H15K 108.6 . . ?
C181 C154 H15J 110.4 . . ?
C181 C154 H15K 110.4 . . ?
O210 C155 H15G 109.5 . . ?
O210 C155 H15H 109.5 . . ?
O210 C155 H15I 109.5 . . ?
H15G C155 H15H 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C164 C138 H13G 109.3 . . ?
C164 C138 H13H 109.3 . . ?
H13G C138 H13H 108.0 . . ?
C161 C138 C164 111.6(8) . . ?
C161 C138 H13G 109.3 . . ?
C161 C138 H13H 109.3 . . ?
O65 C139 H13K 109.6 . . ?
O65 C139 H13L 109.6 . . ?
C130 C139 O65 110.4(10) . . ?
C130 C139 H13K 109.6 . . ?
C130 C139 H13L 109.6 . . ?
H13K C139 H13L 108.1 . . ?
O67 C179 H17F 109.5 . . ?
O67 C179 H17G 109.5 . . ?
O67 C179 H17H 109.5 . . ?
H17F C179 H17G 109.5 . . ?
H17F C179 H17H 109.5 . . ?
H17G C179 H17H 109.5 . . ?
O17 C195 H19E 109.9 . . ?
O17 C195 H19F 109.9 . . ?
O17 C195 C165 109.1(12) . . ?
H19E C195 H19F 108.3 . . ?
C165 C195 H19E 109.9 . . ?
C165 C195 H19F 109.9 . . ?
C136 C161 C138 110.3(9) . . ?
C136 C161 H16J 109.6 . . ?
C136 C161 H16K 109.6 . . ?
C138 C161 H16J 109.6 . . ?
C138 C161 H16K 109.6 . . ?
H16J C161 H16K 108.1 . . ?
O132 C165 H16L 108.9 . . ?
O132 C165 H16M 108.9 . . ?
C195 C165 O132 113.4(15) . . ?
C195 C165 H16L 108.9 . . ?
C195 C165 H16M 108.9 . . ?
H16L C165 H16M 107.7 . . ?
O17 C181 C154 112.9(15) . . ?
O17 C181 H18C 109.0 . . ?
O17 C181 H18D 109.0 . . ?
C154 C181 H18C 109.0 . . ?
C154 C181 H18D 109.0 . . ?
H18C C181 H18D 107.8 . . ?
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
O210 C209 1.291(10) . ?
O210 C155 1.497(13) . ?
O22 C83 1.341(11) . ?
O22 C163 1.405(11) . ?
O9 C83 1.209(10) . ?
O59 C221 1.425(13) . ?
O59 C130 1.481(14) . ?
O194 C209 1.267(11) . ?
C83 C186 1.489(12) . ?
N208 H20A 0.9100 . ?
N208 H20B 0.9100 . ?
N208 C217 1.491(10) . ?
N208 C218 1.505(12) . ?
N1 H1 0.8800 . ?
N1 C19 1.417(10) . ?
N1 C20 1.495(10) . ?
N219 H21A 0.9100 . ?
N219 H21B 0.9100 . ?
N219 C3 1.510(9) . ?
N219 C144 1.463(9) . ?
N73 H73A 0.9100 . ?
N73 H73B 0.9100 . ?
N73 C142 1.512(11) . ?
N73 C160 1.511(11) . ?
N18 H18 0.8800 . ?
N18 C184 1.385(10) . ?
N18 C205 1.463(10) . ?
O67 C71 1.373(13) . ?
O67 C179 1.460(13) . ?
C180 H180 0.9500 . ?
C180 C10 1.401(12) . ?
C180 C5 1.351(13) . ?
N196 H19A 0.9100 . ?
N196 H19B 0.9100 . ?
N196 C75 1.486(12) . ?
N196 C185 1.548(12) . ?
O65 C85 1.438(15) . ?
O65 C139 1.424(15) . ?
C174 C10 1.382(12) . ?
C174 C192 1.413(13) . ?
C174 C218 1.416(12) . ?
C186 C184 1.403(11) . ?
C186 C126 1.370(12) . ?
N213 H213 0.8800 . ?
N213 C182 1.421(11) . ?
N213 C148 1.370(11) . ?
C190 C206 1.357(12) . ?
C190 C87 1.400(13) . ?
C190 C127 1.465(13) . ?
C16 N198 1.381(11) . ?
C16 C57 1.406(12) . ?
C16 C126 1.438(12) . ?
C75 H75 1.0000 . ?
C75 C182 1.525(13) . ?
C75 C137 1.477(14) . ?
O69 C71 1.204(12) . ?
N198 H198 0.8800 . ?
N198 C171 1.419(13) . ?
C200 H200 0.9500 . ?
C200 C211 1.365(13) . ?
C200 C11 1.395(12) . ?
C182 H182 1.0000 . ?
C182 C140 1.506(12) . ?
C10 H10 0.9500 . ?
C79 C71 1.476(13) . ?
C79 C19 1.390(11) . ?
C79 C159 1.382(12) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C221 C85 1.477(16) . ?
C61 H61 0.9500 . ?
C61 C176 1.339(13) . ?
C61 C220 1.387(13) . ?
C184 C215 1.386(11) . ?
C192 H192 0.9500 . ?
C192 C203 1.411(12) . ?
C63 C222 1.402(13) . ?
C63 C170 1.392(12) . ?
C63 C144 1.490(12) . ?
C3 H3 1.0000 . ?
C3 C20 1.522(11) . ?
C3 C147 1.489(12) . ?
C19 C77 1.392(11) . ?
C209 C166 1.479(12) . ?
C172 H17A 0.9900 . ?
C172 H17B 0.9900 . ?
C172 C217 1.548(12) . ?
C172 C167 1.485(13) . ?
C5 C188 1.466(12) . ?
C5 C203 1.381(13) . ?
C176 C185 1.379(14) . ?
C176 C131 1.497(16) . ?
C206 H206 0.9500 . ?
C206 C183 1.372(12) . ?
C8 H8 0.9500 . ?
C8 C222 1.362(12) . ?
C8 C223 1.415(12) . ?
C188 C81 1.387(12) . ?
C188 C133 1.397(12) . ?
C77 H77 0.9500 . ?
C77 C166 1.355(11) . ?
C211 H211 0.9500 . ?
C211 C225 1.332(13) . ?
C222 H222 0.9500 . ?
O17 C195 1.416(16) . ?
O17 C181 1.40(2) . ?
C216 C223 1.489(12) . ?
C216 C129 1.386(12) . ?
C216 C156 1.379(12) . ?
C57 C215 1.370(12) . ?
C57 C193 1.501(13) . ?
C20 H20 1.0000 . ?
C20 C199 1.497(11) . ?
O214 C193 1.312(13) . ?
O214 C177 1.568(15) . ?
C215 H215 0.9500 . ?
C81 H81 0.9500 . ?
C81 C134 1.336(13) . ?
C21 C142 1.504(14) . ?
C21 C145 1.402(12) . ?
C21 C175 1.389(14) . ?
C15 C173 1.504(12) . ?
C15 C157 1.366(11) . ?
C15 C134 1.417(13) . ?
C217 H217 1.0000 . ?
C217 C205 1.518(11) . ?
C218 H21C 0.9900 . ?
C218 H21D 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C220 H220 0.9500 . ?
C220 C89 1.413(12) . ?
C87 H87 0.9500 . ?
C87 C168 1.373(14) . ?
C223 C146 1.358(12) . ?
C11 C201 1.408(15) . ?
C11 C173 1.514(14) . ?
C89 C225 1.483(14) . ?
C89 C189 1.335(14) . ?
C225 C153 1.410(13) . ?
C199 H19C 0.9900 . ?
C199 H19D 0.9900 . ?
C199 C151 1.522(12) . ?
C205 H205 1.0000 . ?
C205 C169 1.508(12) . ?
C201 H201 0.9500 . ?
C201 C153 1.388(15) . ?
C203 H203 0.9500 . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C197 C183 1.361(12) . ?
C197 C162 1.525(14) . ?
C197 C168 1.413(13) . ?
C126 H126 0.9500 . ?
C127 C143 1.444(12) . ?
C127 C187 1.416(14) . ?
C183 H183 0.9500 . ?
C159 H159 0.9500 . ?
C159 C148 1.397(12) . ?
C167 H16A 0.9900 . ?
C167 H16B 0.9900 . ?
C167 C141 1.523(13) . ?
C149 C128 1.386(13) . ?
C149 C162 1.493(12) . ?
C149 C158 1.364(14) . ?
O132 C154 1.440(7) . ?
O132 C165 1.45(2) . ?
C133 H133 0.9500 . ?
C133 C157 1.401(12) . ?
C145 H145 0.9500 . ?
C145 C143 1.349(12) . ?
C128 H128 0.9500 . ?
C128 C156 1.387(13) . ?
C193 O191 1.151(12) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C141 C169 1.510(15) . ?
C162 C173 1.297(13) . ?
C129 H129 0.9500 . ?
C129 C158 1.395(12) . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C135 C151 1.545(12) . ?
C135 C147 1.545(12) . ?
C169 H16C 0.9900 . ?
C169 H16D 0.9900 . ?
C156 H156 0.9500 . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C143 H143 0.9500 . ?
C157 H157 0.9500 . ?
C175 H175 0.9500 . ?
C175 C187 1.342(15) . ?
C148 C166 1.429(11) . ?
C170 H170 0.9500 . ?
C170 C146 1.393(12) . ?
C168 H168 0.9500 . ?
C185 H18A 0.9900 . ?
C185 H18B 0.9900 . ?
C144 H14E 0.9900 . ?
C144 H14F 0.9900 . ?
C160 H160 1.0000 . ?
C160 C171 1.565(12) . ?
C160 C164 1.477(14) . ?
C187 H187 0.9500 . ?
C158 H158 0.9500 . ?
C134 H134 0.9500 . ?
C171 H171 1.0000 . ?
C171 C136 1.541(14) . ?
C146 H146 0.9500 . ?
C163 H16E 0.9797 . ?
C163 H16F 0.9808 . ?
C163 H16G 0.9800 . ?
C153 H153 0.9500 . ?
C130 H13I 0.9900 . ?
C130 H13J 0.9900 . ?
C130 C139 1.390(15) . ?
C131 H131 0.9500 . ?
C131 C189 1.386(17) . ?
C140 H14G 0.9900 . ?
C140 H14H 0.9900 . ?
C140 C150 1.479(14) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C152 C137 1.555(16) . ?
C152 C150 1.491(14) . ?
C137 H13C 0.9900 . ?
C137 H13D 0.9900 . ?
C164 H16H 0.9900 . ?
C164 H16I 0.9900 . ?
C164 C138 1.567(14) . ?
C136 H13E 0.9900 . ?
C136 H13F 0.9900 . ?
C136 C161 1.493(16) . ?
C189 H189 0.9500 . ?
C147 H14I 0.9900 . ?
C147 H14J 0.9900 . ?
C150 H15E 0.9900 . ?
C150 H15F 0.9900 . ?
C177 H17C 0.9800 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
C154 H15J 0.9900 . ?
C154 H15K 0.9900 . ?
C154 C181 1.48(2) . ?
C155 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C138 H13G 0.9900 . ?
C138 H13H 0.9900 . ?
C138 C161 1.557(16) . ?
C139 H13K 0.9900 . ?
C139 H13L 0.9900 . ?
C179 H17F 0.9800 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C195 H19E 0.9900 . ?
C195 H19F 0.9900 . ?
C195 C165 1.43(2) . ?
C161 H16J 0.9900 . ?
C161 H16K 0.9900 . ?
C165 H16L 0.9900 . ?
C165 H16M 0.9900 . ?
C181 H18C 0.9900 . ?
C181 H18D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O210 C209 C166 C77 -31.0(10) . . . . ?
O210 C209 C166 C148 153.0(7) . . . . ?
O22 C83 C186 C184 -171.3(7) . . . . ?
O22 C83 C186 C126 9.8(10) . . . . ?
O9 C83 C186 C184 8.5(12) . . . . ?
O9 C83 C186 C126 -170.3(8) . . . . ?
O59 C221 C85 O65 55.4(14) . . . . ?
O59 C130 C139 O65 -60.6(12) . . . . ?
O194 C209 C166 C77 148.8(8) . . . . ?
O194 C209 C166 C148 -27.2(12) . . . . ?
C83 C186 C184 N18 -3.0(11) . . . . ?
C83 C186 C184 C215 179.2(6) . . . . ?
C83 C186 C126 C16 179.6(7) . . . . ?
N208 C217 C205 N18 -55.4(8) . . . . ?
N208 C217 C205 C169 -179.5(7) . . . . ?
N1 C19 C77 C166 -174.2(7) . . . . ?
N1 C20 C199 C151 -175.9(7) . . . . ?
N219 C3 C20 N1 -52.0(8) . . . . ?
N219 C3 C20 C199 -178.1(7) . . . . ?
N219 C3 C147 C135 178.0(6) . . . . ?
N73 C160 C171 N198 -51.1(10) . . . . ?
N73 C160 C171 C136 -178.4(8) . . . . ?
N73 C160 C164 C138 -178.9(8) . . . . ?
N18 C184 C215 C57 -179.2(7) . . . . ?
N18 C205 C169 C141 -179.7(7) . . . . ?
C180 C5 C188 C81 145.2(10) . . . . ?
C180 C5 C188 C133 -35.5(13) . . . . ?
C180 C5 C203 C192 2.4(15) . . . . ?
N196 C75 C182 N213 -53.0(11) . . . . ?
N196 C75 C182 C140 -179.7(8) . . . . ?
N196 C75 C137 C152 -177.6(9) . . . . ?
C174 C192 C203 C5 -0.5(15) . . . . ?
C186 C184 C215 C57 -1.5(11) . . . . ?
N213 C182 C140 C150 179.7(10) . . . . ?
N213 C148 C166 C209 0.0(11) . . . . ?
N213 C148 C166 C77 -175.7(7) . . . . ?
C190 C206 C183 C197 -1.7(13) . . . . ?
C190 C87 C168 C197 -1.5(13) . . . . ?
C190 C127 C143 C145 -168.5(8) . . . . ?
C190 C127 C187 C175 168.7(9) . . . . ?
C16 N198 C171 C160 160.5(7) . . . . ?
C16 N198 C171 C136 -75.8(11) . . . . ?
C16 C57 C215 C184 6.3(12) . . . . ?
C16 C57 C193 O214 178.8(9) . . . . ?
C16 C57 C193 O191 -10.5(17) . . . . ?
C75 N196 C185 C176 172.6(9) . . . . ?
C75 C182 C140 C150 -52.4(13) . . . . ?
N198 C16 C57 C215 171.5(7) . . . . ?
N198 C16 C57 C193 -8.1(12) . . . . ?
N198 C16 C126 C186 -174.9(7) . . . . ?
N198 C171 C136 C161 179.3(8) . . . . ?
C200 C211 C225 C89 -174.3(9) . . . . ?
C200 C211 C225 C153 8.4(15) . . . . ?
C200 C11 C201 C153 6.0(15) . . . . ?
C200 C11 C173 C15 123.7(9) . . . . ?
C200 C11 C173 C162 -60.4(12) . . . . ?
C182 N213 C148 C159 -6.8(13) . . . . ?
C182 N213 C148 C166 175.5(8) . . . . ?
C182 C75 C137 C152 -56.3(13) . . . . ?
C182 C140 C150 C152 52.6(16) . . . . ?
C10 C180 C5 C188 177.1(9) . . . . ?
C10 C180 C5 C203 -2.5(14) . . . . ?
C10 C174 C192 C203 -1.5(14) . . . . ?
C10 C174 C218 N208 91.5(11) . . . . ?
C79 C19 C77 C166 -1.0(11) . . . . ?
C79 C159 C148 N213 179.2(8) . . . . ?
C79 C159 C148 C166 -2.8(11) . . . . ?
C221 O59 C130 C139 56.4(12) . . . . ?
C61 C176 C185 N196 90.1(14) . . . . ?
C61 C176 C131 C189 -1.1(16) . . . . ?
C61 C220 C89 C225 177.9(9) . . . . ?
C61 C220 C89 C189 2.5(15) . . . . ?
C184 N18 C205 C217 135.4(8) . . . . ?
C184 N18 C205 C169 -101.7(9) . . . . ?
C184 C186 C126 C16 0.8(11) . . . . ?
C192 C174 C10 C180 1.5(13) . . . . ?
C192 C174 C218 N208 -87.5(10) . . . . ?
C71 C79 C19 N1 5.7(12) . . . . ?
C71 C79 C19 C77 -167.6(8) . . . . ?
C71 C79 C159 C148 169.9(8) . . . . ?
C63 C170 C146 C223 -4.6(13) . . . . ?
C3 N219 C144 C63 -160.9(7) . . . . ?
C3 C20 C199 C151 -53.8(10) . . . . ?
C19 N1 C20 C3 161.3(6) . . . . ?
C19 N1 C20 C199 -75.5(9) . . . . ?
C19 C79 C71 O67 50.1(11) . . . . ?
C19 C79 C71 O69 -135.1(10) . . . . ?
C19 C79 C159 C148 -2.4(13) . . . . ?
C19 C77 C166 C209 179.6(7) . . . . ?
C19 C77 C166 C148 -4.6(12) . . . . ?
C172 C217 C205 N18 -178.8(7) . . . . ?
C172 C217 C205 C169 57.1(9) . . . . ?
C172 C167 C141 C169 -54.1(12) . . . . ?
C5 C180 C10 C174 0.5(14) . . . . ?
C5 C188 C81 C134 -178.6(10) . . . . ?
C5 C188 C133 C157 -179.7(9) . . . . ?
C176 C61 C220 C89 -2.7(15) . . . . ?
C176 C131 C189 C89 1(2) . . . . ?
C206 C190 C87 C168 1.3(13) . . . . ?
C206 C190 C127 C143 150.0(8) . . . . ?
C206 C190 C127 C187 -26.0(12) . . . . ?
C8 C223 C146 C170 3.3(13) . . . . ?
C188 C5 C203 C192 -177.2(9) . . . . ?
C188 C81 C134 C15 -3.6(17) . . . . ?
C188 C133 C157 C15 0.1(15) . . . . ?
C211 C200 C11 C201 -3.6(13) . . . . ?
C211 C200 C11 C173 178.0(8) . . . . ?
C211 C225 C153 C201 -5.7(15) . . . . ?
C222 C63 C170 C146 3.0(12) . . . . ?
C222 C63 C144 N219 87.1(9) . . . . ?
C222 C8 C223 C216 176.1(8) . . . . ?
C222 C8 C223 C146 -0.8(13) . . . . ?
O17 C195 C165 O132 58(2) . . . . ?
C216 C223 C146 C170 -173.6(8) . . . . ?
C216 C129 C158 C149 1.8(13) . . . . ?
C57 C16 N198 C171 166.8(8) . . . . ?
C57 C16 C126 C186 3.7(11) . . . . ?
C20 N1 C19 C79 160.3(7) . . . . ?
C20 N1 C19 C77 -26.7(11) . . . . ?
C20 C3 C147 C135 -63.7(9) . . . . ?
C20 C199 C151 C135 52.6(10) . . . . ?
C215 C57 C193 O214 -0.8(12) . . . . ?
C215 C57 C193 O191 169.9(12) . . . . ?
C81 C188 C133 C157 -0.3(14) . . . . ?
C21 C145 C143 C127 -4.0(13) . . . . ?
C21 C175 C187 C127 3.3(16) . . . . ?
C217 N208 C218 C174 -172.3(7) . . . . ?
C217 C172 C167 C141 55.3(12) . . . . ?
C217 C205 C169 C141 -56.6(9) . . . . ?
C218 N208 C217 C172 -51.3(10) . . . . ?
C218 N208 C217 C205 -173.8(7) . . . . ?
C218 C174 C10 C180 -177.6(9) . . . . ?
C218 C174 C192 C203 177.6(9) . . . . ?
C85 O65 C139 C130 60.0(12) . . . . ?
C220 C61 C176 C185 -174.9(10) . . . . ?
C220 C61 C176 C131 1.9(15) . . . . ?
C220 C89 C225 C211 -17.7(14) . . . . ?
C220 C89 C225 C153 159.7(9) . . . . ?
C220 C89 C189 C131 -2.0(19) . . . . ?
C87 C190 C206 C183 0.3(12) . . . . ?
C87 C190 C127 C143 -21.7(12) . . . . ?
C87 C190 C127 C187 162.2(8) . . . . ?
C223 C8 C222 C63 -0.6(14) . . . . ?
C223 C216 C129 C158 175.1(7) . . . . ?
C223 C216 C156 C128 -174.6(8) . . . . ?
C11 C200 C211 C225 -3.6(15) . . . . ?
C11 C201 C153 C225 -1.4(17) . . . . ?
C89 C225 C153 C201 176.8(9) . . . . ?
C225 C89 C189 C131 -177.2(12) . . . . ?
C205 N18 C184 C186 146.8(7) . . . . ?
C205 N18 C184 C215 -35.6(11) . . . . ?
C201 C11 C173 C15 -54.5(11) . . . . ?
C201 C11 C173 C162 121.3(10) . . . . ?
C203 C5 C188 C81 -35.2(14) . . . . ?
C203 C5 C188 C133 144.0(10) . . . . ?
C142 N73 C160 C171 -176.3(8) . . . . ?
C142 N73 C160 C164 -52.8(10) . . . . ?
C142 C21 C145 C143 175.7(8) . . . . ?
C142 C21 C175 C187 -175.3(9) . . . . ?
C197 C162 C173 C15 -13.1(13) . . . . ?
C197 C162 C173 C11 171.5(8) . . . . ?
C126 C186 C184 N18 175.7(7) . . . . ?
C126 C186 C184 C215 -2.0(10) . . . . ?
C126 C16 N198 C171 -14.7(12) . . . . ?
C126 C16 C57 C215 -7.1(11) . . . . ?
C126 C16 C57 C193 173.3(7) . . . . ?
C127 C190 C206 C183 -171.8(8) . . . . ?
C127 C190 C87 C168 173.3(8) . . . . ?
C183 C197 C162 C149 125.6(9) . . . . ?
C183 C197 C162 C173 -49.4(13) . . . . ?
C183 C197 C168 C87 0.1(13) . . . . ?
C159 C79 C71 O67 -122.1(9) . . . . ?
C159 C79 C71 O69 52.7(13) . . . . ?
C159 C79 C19 N1 177.7(7) . . . . ?
C159 C79 C19 C77 4.4(12) . . . . ?
C159 C148 C166 C209 -177.9(7) . . . . ?
C159 C148 C166 C77 6.3(11) . . . . ?
C167 C172 C217 N208 -179.6(7) . . . . ?
C167 C172 C217 C205 -57.4(10) . . . . ?
C167 C141 C169 C205 54.7(11) . . . . ?
C149 C128 C156 C216 -2.7(13) . . . . ?
C149 C162 C173 C15 172.4(8) . . . . ?
C149 C162 C173 C11 -3.0(13) . . . . ?
O132 C154 C181 O17 -61(2) . . . . ?
C133 C188 C81 C134 2.1(15) . . . . ?
C145 C21 C142 N73 -84.0(10) . . . . ?
C145 C21 C175 C187 1.2(14) . . . . ?
C128 C149 C162 C197 137.6(9) . . . . ?
C128 C149 C162 C173 -47.4(12) . . . . ?
C128 C149 C158 C129 0.7(13) . . . . ?
C193 C57 C215 C184 -174.1(7) . . . . ?
C162 C197 C183 C206 -179.9(8) . . . . ?
C162 C197 C168 C87 -178.6(8) . . . . ?
C162 C149 C128 C156 178.0(8) . . . . ?
C162 C149 C158 C129 -177.6(8) . . . . ?
C129 C216 C223 C8 151.4(8) . . . . ?
C129 C216 C223 C146 -31.8(11) . . . . ?
C129 C216 C156 C128 5.2(12) . . . . ?
C156 C216 C223 C8 -28.8(11) . . . . ?
C156 C216 C223 C146 148.0(8) . . . . ?
C156 C216 C129 C158 -4.7(11) . . . . ?
C151 C135 C147 C3 60.7(10) . . . . ?
C173 C15 C157 C133 -177.5(9) . . . . ?
C173 C15 C134 C81 179.2(10) . . . . ?
C173 C11 C201 C153 -175.7(10) . . . . ?
C143 C127 C187 C175 -7.6(13) . . . . ?
C157 C15 C173 C11 124.1(10) . . . . ?
C157 C15 C173 C162 -51.7(13) . . . . ?
C157 C15 C134 C81 3.2(16) . . . . ?
C175 C21 C142 N73 92.3(10) . . . . ?
C175 C21 C145 C143 -0.8(12) . . . . ?
C148 N213 C182 C75 123.7(10) . . . . ?
C148 N213 C182 C140 -112.0(10) . . . . ?
C170 C63 C222 C8 -0.5(13) . . . . ?
C170 C63 C144 N219 -87.7(9) . . . . ?
C168 C197 C183 C206 1.4(13) . . . . ?
C168 C197 C162 C149 -55.7(10) . . . . ?
C168 C197 C162 C173 129.2(9) . . . . ?
C185 N196 C75 C182 -178.4(8) . . . . ?
C185 N196 C75 C137 -52.6(12) . . . . ?
C185 C176 C131 C189 176.1(11) . . . . ?
C144 N219 C3 C20 167.4(7) . . . . ?
C144 N219 C3 C147 -71.6(9) . . . . ?
C144 C63 C222 C8 -175.7(8) . . . . ?
C144 C63 C170 C146 178.1(8) . . . . ?
C160 N73 C142 C21 -175.4(8) . . . . ?
C160 C171 C136 C161 -55.9(12) . . . . ?
C160 C164 C138 C161 55.6(12) . . . . ?
C187 C127 C143 C145 7.9(11) . . . . ?
C158 C149 C128 C156 -0.3(13) . . . . ?
C158 C149 C162 C197 -44.1(10) . . . . ?
C158 C149 C162 C173 130.9(10) . . . . ?
C134 C15 C173 C11 -51.7(12) . . . . ?
C134 C15 C173 C162 132.4(10) . . . . ?
C134 C15 C157 C133 -1.4(14) . . . . ?
C171 C160 C164 C138 -58.0(11) . . . . ?
C171 C136 C161 C138 54.7(12) . . . . ?
C163 O22 C83 O9 2.7(11) . . . . ?
C163 O22 C83 C186 -177.4(7) . . . . ?
C130 O59 C221 C85 -52.9(12) . . . . ?
C131 C176 C185 N196 -86.7(12) . . . . ?
C137 C75 C182 N213 -178.6(9) . . . . ?
C137 C75 C182 C140 54.7(12) . . . . ?
C137 C152 C150 C140 -51.9(16) . . . . ?
C164 C160 C171 N198 -175.2(8) . . . . ?
C164 C160 C171 C136 57.5(11) . . . . ?
C164 C138 C161 C136 -53.1(13) . . . . ?
C189 C89 C225 C211 157.4(11) . . . . ?
C189 C89 C225 C153 -25.2(15) . . . . ?
C147 C3 C20 N1 -173.6(6) . . . . ?
C147 C3 C20 C199 60.3(9) . . . . ?
C147 C135 C151 C199 -55.3(11) . . . . ?
C150 C152 C137 C75 54.5(15) . . . . ?
C177 O214 C193 C57 169.9(11) . . . . ?
C177 O214 C193 O191 -1.9(17) . . . . ?
C154 O132 C165 C195 -61.3(18) . . . . ?
C155 O210 C209 O194 -1.5(12) . . . . ?
C155 O210 C209 C166 178.4(7) . . . . ?
C139 O65 C85 C221 -56.4(13) . . . . ?
C179 O67 C71 O69 -2.4(15) . . . . ?
C179 O67 C71 C79 172.6(9) . . . . ?
C195 O17 C181 C154 59.2(18) . . . . ?
C165 O132 C154 C181 58.6(19) . . . . ?
C181 O17 C195 C165 -55.3(19) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 -0.025 -0.033 17281 4605 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(3)
2 0.11(3)
