#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:28:09 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572636.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_1572636
loop_
_publ_author_name
'Stawski, Wojciech'
'Anderson, Harry L.'
_publ_section_title
;
 Polymorphism and flexibility of six-porphyrin nanorings in the solid
 state.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              16938
_journal_page_last               16946
_journal_paper_doi               10.1039/d4sc05255b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.5(C312 H312 N24), 4(C6 H4 Cl2), C60'
_chemical_formula_sum            'C240 H172 Cl8 N12'
_chemical_formula_weight         3507.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-31 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1388(3)
_cell_length_b                   53.4956(7)
_cell_length_c                   31.8306(4)
_cell_measurement_reflns_used    50149
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      42.2280
_cell_measurement_theta_min      3.9440
_cell_volume                     32830.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  37.00   1.00   10.00    --   42.80 -37.00 -60.00   27
  2  ω     72.00 100.00   1.00   10.00    --   42.80 178.00 -60.00   28
  3  ω     40.00  67.00   1.00   10.00    --   42.80 -69.00  57.54   27
  4  ω    -23.00  15.00   1.00   10.00    --   42.80 -69.00  57.54   38
  5  ω     31.00  74.00   1.00   10.00    --   42.80 -99.00  30.00   43
  6  ω     30.00  71.00   1.00   10.00    --   42.80  37.00 -90.00   41
  7  ω     58.00 112.00   1.00   10.00    --   42.80  57.00 -90.00   54
  8  ω     59.00 117.00   1.00   10.00    --   42.80-178.00-120.00   58
  9  ω     -2.00  25.00   1.00   10.00    --   42.80 -77.00 -90.00   27
 10  ω     30.00  68.00   1.00   10.00    --   42.80 -57.00  30.00   38
 11  ω    -21.00   6.00   1.00   10.00    --   42.80 -19.00-120.00   27
 12  ω     21.00  46.00   1.00   10.00    --   42.80 -19.00-120.00   25
 13  ω     12.00  48.00   1.00   10.00    --   42.80 -19.00  60.00   36
 14  ω    -29.00  -1.00   1.00   10.00    --   42.80 -37.00 150.00   28
 15  ω     15.00  41.00   1.00   10.00    --   42.80 -37.00 150.00   26
 16  ω     13.00  65.00   1.00   10.00    --   42.80 -77.00 -60.00   52
 17  ω     25.00  64.00   1.00   10.00    --   42.80 -99.00-150.00   39
 18  ω     32.00  83.00   1.00   10.00    --   42.80 -99.00   0.00   51
 19  ω    -16.00  47.00   1.00   10.00    --   42.80 -77.00 120.00   63
 20  ω    -16.00   9.00   1.00   10.00    --   42.80 -77.00-120.00   25
 21  ω     49.00  74.00   1.00   10.00    --   42.80 -77.00-120.00   25
 22  ω     21.00  50.00   1.00   10.00    --   42.80  37.00-120.00   29
 23  ω     72.00 110.00   1.00   10.00    --   42.80  37.00-120.00   38
 24  ω     62.00 111.00   1.00   10.00    --   42.80  37.00  90.00   49
 25  ω    -22.00  47.00   1.00   10.00    --   42.80 -57.00   0.00   69
 26  ω     76.00 101.00   1.00   10.00    --   42.80 178.00 120.00   25
 27  ω   -112.00 -64.00   1.00   10.00    --  -43.42 178.00-180.00   48
 28  ω      9.00  34.00   1.00   10.00    --  -43.42  19.00 -30.00   25
 29  ω    -25.00   2.00   1.00   10.00    --   42.80 -57.00-120.00   27
 30  ω     64.00  91.00   1.00   10.00    --   42.80  37.00 150.00   27
 31  ω     52.00  79.00   1.00   10.00    --   42.80 -99.00 120.00   27
 32  ω     17.00  44.00   1.00   10.00    --   42.80 -52.00   2.45   27
 33  ω     56.00  82.00   1.00   10.00    --   42.80 -99.00-180.00   26
 34  ω     29.00  56.00   1.00   10.00    --   42.80 -53.00-111.94   27
 35  ω     69.00  96.00   1.00   10.00    --   42.80  19.00   0.00   27
 36  ω     14.00  56.00   1.00   10.00    --   42.80 -37.00  30.00   42
 37  ω     40.00  67.00   1.00   10.00    --   42.80 -53.00 150.79   27
 38  ω     28.00  58.00   1.00   10.00    --   42.80  57.00  60.00   30
 39  ω    -26.00   1.00   1.00   10.00    --   42.80 -57.00 120.00   27
 40  ω      9.00  62.00   1.00   10.00    --   42.80 -99.00-120.00   53
 41  ω     47.00  74.00   1.00   10.00    --   42.80 -99.00  60.00   27
 42  ω    -23.00   2.00   1.00   10.00    --   42.80 -19.00 -60.00   25
 43  ω     61.00 108.00   1.00   10.00    --   42.80-178.00  60.00   47
 44  ω     -6.00  21.00   1.00   10.00    --   42.80 -53.00 150.79   27
 45  ω     45.00  72.00   1.00   10.00    --   42.80  57.00  90.00   27
 46  ω     13.00  40.00   1.00   10.00    --   42.80 -99.00 120.00   27
 47  ω    -11.00  16.00   1.00   10.00    --   42.80 -57.00-150.00   27
 48  ω     18.00  46.00   1.00   10.00    --   42.80 -19.00 150.00   28
 49  ω     26.00  66.00   1.00   10.00    --   42.80 -57.00-150.00   40
 50  ω     72.00 112.00   1.00   10.00    --   42.80  37.00-180.00   40
 51  ω     82.00 116.00   1.00   10.00    --   42.80  19.00-180.00   34
 52  ω     96.00 121.00   1.00   10.00    --   42.80  19.00  30.00   25
 53  ω     71.00  98.00   1.00   10.00    --   42.80 178.00-180.00   27
 54  ω     83.00 108.00   1.00   10.00    --   42.80 178.00-150.00   25
 55  ω     82.00 111.00   1.00   10.00    --   42.80  57.00 -60.00   29
 56  ω     15.00  40.00   1.00   10.00    --   42.80 -19.00-180.00   25
 57  ω    -29.00  -2.00   1.00   10.00    --   42.80 -19.00 -90.00   27
 58  ω     13.00  39.00   1.00   10.00    --   42.80 -19.00   0.00   26
 59  ω      2.00  27.00   1.00   10.00    --   42.80 -37.00   0.00   25
 60  ω     39.00  73.00   1.00   10.00    --   42.80 -77.00 -30.00   34
 61  ω     -1.00  25.00   1.00   10.00    --   42.80 -77.00   0.00   26
 62  ω     35.00  82.00   1.00   10.00    --   42.80 -99.00 -90.00   47
 63  ω     66.00  93.00   1.00   10.00    --   42.80  37.00 -60.00   27
 64  ω    -33.00  -8.00   1.00   10.00    --  -43.42  57.00 -90.00   25
 65  ω    -97.00 -72.00   1.00   10.00    --  -43.42 -19.00 -90.00   25
 66  ω    -23.00   2.00   1.00   10.00    --  -43.42  77.00   0.00   25
 67  ω    -69.00 -42.00   1.00   10.00    --  -43.42 -48.00  91.64   27
 68  ω      0.00  25.00   1.00   10.00    --  -43.42  57.00-150.00   25
 69  ω    -39.00 -14.00   1.00   10.00    --  -43.42 -69.00 143.98   25
 70  ω   -100.00 -65.00   1.00   10.00    --  -43.42 -69.00 143.98   35
 71  ω     10.00  35.00   1.00   10.00    --   42.80  82.00-129.70   25
 72  ω     88.00 113.00   1.00   10.00    --   42.80  63.00-113.16   25
 73  ω     12.00  41.00   1.00   10.00    --   42.80  76.00  92.16   29
 74  ω     16.00  70.00   1.00   10.00    --   42.80  63.00-113.16   54
 75  ω     15.00  42.00   1.00   10.00    --   42.80  82.00   6.63   27
 76  ω     12.00  41.00   1.00   10.00    --   42.80  81.00 111.11   29
 77  ω     20.00  55.00   1.00   10.00    --   42.80  51.00 142.30   35
 78  ω     75.00 102.00   1.00   10.00    --   42.80  51.00 142.30   27
 79  ω     11.00  40.00   1.00   10.00    --   42.80  78.00 -67.91   29
 80  ω     67.00 102.00   1.00   10.00    --   42.80  37.00 120.00   35
 81  ω     13.00  39.00   1.00   10.00    --   42.80  80.00 -40.60   26
 82  ω     22.00  59.00   1.00   10.00    --   42.80  37.00   0.00   37
 83  ω     81.00 116.00   1.00   10.00    --   42.80  37.00   0.00   35
 84  ω     12.00  37.00   1.00   10.00    --   42.80  76.00 169.02   25
 85  ω     16.00  61.00   1.00   10.00    --   42.80  57.00  30.00   45
 86  ω     83.00 110.00   1.00   10.00    --   42.80  57.00  30.00   27
 87  ω     15.00  55.00   1.00   10.00    --   42.80  68.00-175.38   40
 88  ω     59.00  89.00   1.00   10.00    --   42.80  68.00-175.38   30
 89  ω     20.00  47.00   1.00   10.00    --   42.80  37.00 120.00   27
 90  ω    -43.00 -13.00   1.00   10.00    --  -43.42  57.00-150.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0405770000
_diffrn_orient_matrix_UB_12      -0.0001839000
_diffrn_orient_matrix_UB_13      0.0491064000
_diffrn_orient_matrix_UB_21      0.0207129000
_diffrn_orient_matrix_UB_22      -0.0274320000
_diffrn_orient_matrix_UB_23      -0.0039568000
_diffrn_orient_matrix_UB_31      0.0656313000
_diffrn_orient_matrix_UB_32      0.0087753000
_diffrn_orient_matrix_UB_33      -0.0113362000
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            234517
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        43.132
_diffrn_reflns_theta_max         43.132
_diffrn_reflns_theta_min         3.997
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.710
_exptl_crystal_description       block
_exptl_crystal_F_000             7328
_exptl_crystal_preparation       'As described in the main text.'
_exptl_crystal_recrystallization_method
;
Vapor diffusion of methanol into mixture 
of nanoring and fullerene C60 in ortho-dichlorobenzene.
;
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         12095
_refine_ls_number_restraints     4278
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1395
_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)+(0.3668P)²+51.9400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4051
_refine_ls_wR_factor_ref         0.4512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8277
_reflns_number_total             12095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05255b2.cif
_cod_data_source_block           P6-C60
_cod_depositor_comments
'Adding full bibliography for 1572633--1572636.cif.'
_cod_database_code               1572636
_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   0.900
_shelx_estimated_absorpt_t_min   0.813
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_ins_header
;
TITL 108wps22_WS in I2/m 
REM I2/m (#12 in standard setting)
CELL 1.54184  20.138776  53.495625  31.830614  90.0000 106.7922  90.0000
ZERR    4.00   0.000283   0.000667   0.000427   0.0000   0.0014   0.0000
LATT  2
SYMM -x, y,-z 
SFAC C H N Cl
UNIT 2400.00 1272.00 96.00 32.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_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 1.163
_oxdiff_exptl_absorpt_empirical_full_min 0.881
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7512(5) 0.6336(2) 0.8039(3) 0.107(3) Uani 1 1 d . U . . .
H1 H 0.792920 0.637122 0.796817 0.128 Uiso 1 1 calc R U . . .
C2 C 0.7219(5) 0.6099(2) 0.7948(3) 0.106(2) Uani 1 1 d . U . . .
C3 C 0.6591(4) 0.60532(16) 0.8046(2) 0.088(2) Uani 1 1 d . U . . .
H3 H 0.637163 0.589505 0.797868 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6292(4) 0.62339(15) 0.8239(2) 0.0783(19) Uani 1 1 d D U . . .
C5 C 0.6623(4) 0.64723(15) 0.8332(2) 0.086(2) Uani 1 1 d D U . . .
H5 H 0.642247 0.659768 0.846819 0.104 Uiso 1 1 calc R U . . .
C6 C 0.7220(5) 0.65230(19) 0.8229(3) 0.104(2) Uani 1 1 d . U . . .
C7 C 0.7546(5) 0.5890(2) 0.7743(3) 0.130(3) Uani 1 1 d D U . . .
C8 C 0.8220(5) 0.5976(3) 0.7641(5) 0.188(5) Uani 1 1 d D U . . .
H8A H 0.811595 0.611913 0.743989 0.282 Uiso 1 1 calc R U . . .
H8B H 0.856601 0.602478 0.791371 0.282 Uiso 1 1 calc R U . . .
H8C H 0.840158 0.583833 0.750331 0.282 Uiso 1 1 calc R U . . .
C9 C 0.7744(7) 0.5671(2) 0.8052(4) 0.185(5) Uani 1 1 d D U . . .
H9A H 0.806792 0.572622 0.832919 0.277 Uiso 1 1 calc R U . . .
H9B H 0.732712 0.560145 0.810739 0.277 Uiso 1 1 calc R U . . .
H9C H 0.796600 0.554217 0.791904 0.277 Uiso 1 1 calc R U . . .
C10 C 0.7047(6) 0.5812(3) 0.7311(4) 0.174(5) Uani 1 1 d D U . . .
H10A H 0.692606 0.595743 0.711642 0.261 Uiso 1 1 calc R U . . .
H10B H 0.726411 0.568423 0.717361 0.261 Uiso 1 1 calc R U . . .
H10C H 0.662524 0.574351 0.736195 0.261 Uiso 1 1 calc R U . . .
C11 C 0.7558(5) 0.6787(2) 0.8314(3) 0.140(3) Uani 1 1 d D U . . .
C12 C 0.8306(6) 0.6767(3) 0.8553(6) 0.233(7) Uani 1 1 d D U . . .
H12A H 0.836026 0.668508 0.883657 0.350 Uiso 1 1 calc R U . . .
H12B H 0.854126 0.666867 0.837976 0.350 Uiso 1 1 calc R U . . .
H12C H 0.850952 0.693490 0.860246 0.350 Uiso 1 1 calc R U . . .
C13 C 0.7207(8) 0.6951(2) 0.8572(5) 0.217(7) Uani 1 1 d D U . . .
H13A H 0.671236 0.696516 0.841522 0.325 Uiso 1 1 calc R U . . .
H13B H 0.726298 0.687730 0.886189 0.325 Uiso 1 1 calc R U . . .
H13C H 0.741873 0.711782 0.860668 0.325 Uiso 1 1 calc R U . . .
C14 C 0.7454(9) 0.6912(2) 0.7878(4) 0.218(6) Uani 1 1 d D U . . .
H14A H 0.695699 0.692281 0.772623 0.327 Uiso 1 1 calc R U . . .
H14B H 0.765297 0.708043 0.792331 0.327 Uiso 1 1 calc R U . . .
H14C H 0.768472 0.681421 0.770061 0.327 Uiso 1 1 calc R U . . .
C15 C 0.2088(4) 0.59986(17) 0.9219(3) 0.106(3) Uani 1 1 d D U . . .
C16 C 0.2147(4) 0.60739(16) 0.9633(3) 0.127(3) Uani 1 1 d D U . . .
H16 H 0.258170 0.613610 0.980674 0.152 Uiso 1 1 calc R U . . .
C17 C 0.1604(4) 0.6064(2) 0.9815(3) 0.149(4) Uani 1 1 d D U . . .
C18 C 0.1001(5) 0.5955(3) 0.9563(3) 0.176(5) Uani 1 1 d D U . . .
H18 H 0.063253 0.593097 0.968993 0.212 Uiso 1 1 calc R U . . .
C19 C 0.0907(6) 0.5879(3) 0.9146(4) 0.208(6) Uani 1 1 d D U . . .
C20 C 0.1472(5) 0.5890(2) 0.8977(3) 0.165(5) Uani 1 1 d D U . . .
H20 H 0.143467 0.582213 0.869547 0.198 Uiso 1 1 calc R U . . .
C21 C 0.1689(5) 0.6127(3) 1.0291(4) 0.188(5) Uani 1 1 d D U . . .
C22 C 0.1039(5) 0.6246(3) 1.0345(5) 0.247(8) Uani 1 1 d D U . . .
H22A H 0.063743 0.614207 1.020216 0.370 Uiso 1 1 calc R U . . .
H22B H 0.107863 0.626125 1.065862 0.370 Uiso 1 1 calc R U . . .
H22C H 0.097975 0.641273 1.021116 0.370 Uiso 1 1 calc R U . . .
C23 C 0.1774(7) 0.5894(3) 1.0586(5) 0.257(8) Uani 1 1 d D U . . .
H23A H 0.137278 0.578411 1.047498 0.385 Uiso 1 1 calc R U . . .
H23B H 0.219791 0.580523 1.058426 0.385 Uiso 1 1 calc R U . . .
H23C H 0.180404 0.594585 1.088645 0.385 Uiso 1 1 calc R U . . .
C24 C 0.2333(5) 0.6275(3) 1.0501(3) 0.181(5) Uani 1 1 d D U . . .
H24A H 0.273631 0.618858 1.045482 0.272 Uiso 1 1 calc R U . . .
H24B H 0.229295 0.644146 1.036888 0.272 Uiso 1 1 calc R U . . .
H24C H 0.239182 0.628998 1.081634 0.272 Uiso 1 1 calc R U . . .
C25 C 0.0155(8) 0.5833(3) 0.8857(5) 0.277(8) Uani 1 1 d D U . . .
C26 C 0.0153(7) 0.5743(4) 0.8415(5) 0.287(10) Uani 1 1 d D U . . .
H26A H 0.039895 0.586317 0.828181 0.430 Uiso 1 1 calc R U . . .
H26B H 0.038420 0.558010 0.844150 0.430 Uiso 1 1 calc R U . . .
H26C H -0.032715 0.572627 0.822919 0.430 Uiso 1 1 calc R U . . .
C27 C -0.0215(7) 0.5655(3) 0.9071(5) 0.272(8) Uani 1 1 d D U . . .
H27A H -0.020536 0.571839 0.936153 0.408 Uiso 1 1 calc R U . . .
H27B H -0.069724 0.563754 0.889012 0.408 Uiso 1 1 calc R U . . .
H27C H 0.001411 0.549137 0.910243 0.408 Uiso 1 1 calc R U . . .
C28 C -0.0301(10) 0.6076(3) 0.8774(7) 0.342(10) Uani 1 1 d D U . . .
H28A H -0.032045 0.614482 0.905515 0.513 Uiso 1 1 calc R U . . .
H28B H -0.009644 0.619940 0.862076 0.513 Uiso 1 1 calc R U . . .
H28C H -0.077136 0.603486 0.859323 0.513 Uiso 1 1 calc R U . . .
C29 C 0.1966(5) 0.6927(2) 0.4339(3) 0.120(3) Uani 1 1 d D U . . .
C30 C 0.2390(5) 0.7135(2) 0.4433(3) 0.124(3) Uani 1 1 d D U . . .
H30 H 0.228864 0.726277 0.461262 0.149 Uiso 1 1 calc R U . . .
C31 C 0.2959(6) 0.7164(2) 0.4274(3) 0.148(3) Uani 1 1 d D U . . .
C32 C 0.3090(6) 0.6970(3) 0.4021(4) 0.171(4) Uani 1 1 d D U . . .
H32 H 0.347979 0.698231 0.391105 0.205 Uiso 1 1 calc R U . . .
C33 C 0.2669(7) 0.6757(3) 0.3920(4) 0.171(4) Uani 1 1 d D U . . .
C34 C 0.2102(5) 0.6737(2) 0.4084(3) 0.139(3) Uani 1 1 d D U . . .
H34 H 0.181070 0.659426 0.402063 0.167 Uiso 1 1 calc R U . . .
C35 C 0.3437(6) 0.7396(3) 0.4379(4) 0.173(4) Uani 1 1 d D U . . .
C36 C 0.3136(6) 0.7610(2) 0.4581(4) 0.185(5) Uani 1 1 d D U . . .
H36A H 0.269167 0.766166 0.437841 0.278 Uiso 1 1 calc R U . . .
H36B H 0.306279 0.755382 0.485782 0.278 Uiso 1 1 calc R U . . .
H36C H 0.345863 0.775121 0.463822 0.278 Uiso 1 1 calc R U . . .
C37 C 0.3571(8) 0.7498(3) 0.3966(5) 0.222(6) Uani 1 1 d D U . . .
H37A H 0.313092 0.754956 0.375797 0.332 Uiso 1 1 calc R U . . .
H37B H 0.388310 0.764204 0.404052 0.332 Uiso 1 1 calc R U . . .
H37C H 0.378541 0.736764 0.383136 0.332 Uiso 1 1 calc R U . . .
C38 C 0.4120(7) 0.7318(3) 0.4693(6) 0.263(9) Uani 1 1 d D U . . .
H38A H 0.404061 0.725149 0.496148 0.395 Uiso 1 1 calc R U . . .
H38B H 0.433209 0.718812 0.455621 0.395 Uiso 1 1 calc R U . . .
H38C H 0.442979 0.746252 0.476537 0.395 Uiso 1 1 calc R U . . .
C39 C 0.2783(9) 0.6513(4) 0.3665(5) 0.243(7) Uani 1 1 d D U . . .
C40 C 0.2774(15) 0.6625(3) 0.3238(6) 0.365(13) Uani 1 1 d D U . . .
H40A H 0.306835 0.677392 0.328764 0.548 Uiso 1 1 calc R U . . .
H40B H 0.294939 0.650266 0.306652 0.548 Uiso 1 1 calc R U . . .
H40C H 0.229750 0.667107 0.307682 0.548 Uiso 1 1 calc R U . . .
C41 C 0.2332(12) 0.6284(4) 0.3594(7) 0.320(10) Uani 1 1 d D U . . .
H41A H 0.234133 0.621150 0.387812 0.481 Uiso 1 1 calc R U . . .
H41B H 0.185485 0.632946 0.343332 0.481 Uiso 1 1 calc R U . . .
H41C H 0.250674 0.616105 0.342302 0.481 Uiso 1 1 calc R U . . .
C42 C 0.3497(11) 0.6417(4) 0.3907(7) 0.386(15) Uani 1 1 d D U . . .
H42A H 0.348820 0.634458 0.418757 0.579 Uiso 1 1 calc R U . . .
H42B H 0.363596 0.628878 0.372882 0.579 Uiso 1 1 calc R U . . .
H42C H 0.383020 0.655539 0.395967 0.579 Uiso 1 1 calc R U . . .
C100 C 0.5224(4) 0.51269(16) 0.9489(2) 0.087(2) Uani 1 1 d . U . . .
C101 C 0.5128(4) 0.53443(18) 0.9427(2) 0.083(2) Uani 1 1 d . U . . .
C102 C 0.4888(4) 0.55894(14) 0.9269(2) 0.0752(18) Uani 1 1 d . U . . .
C103 C 0.5302(4) 0.57232(14) 0.9061(2) 0.0709(18) Uani 1 1 d . U . . .
C104 C 0.6023(4) 0.56722(15) 0.9105(2) 0.082(2) Uani 1 1 d . U . . .
H104 H 0.629430 0.554217 0.927387 0.098 Uiso 1 1 calc R U . . .
C105 C 0.6236(4) 0.58383(15) 0.8867(2) 0.085(2) Uani 1 1 d . U . . .
H105 H 0.668970 0.585214 0.883587 0.102 Uiso 1 1 calc R U . . .
C106 C 0.5652(4) 0.59945(13) 0.8665(2) 0.0720(18) Uani 1 1 d . U . . .
C107 C 0.5642(4) 0.61862(13) 0.8354(2) 0.0712(18) Uani 1 1 d . U . . .
C108 C 0.5064(4) 0.63205(14) 0.8142(2) 0.0742(19) Uani 1 1 d . U . . .
C109 C 0.5004(4) 0.64985(15) 0.7793(2) 0.089(2) Uani 1 1 d . U . . .
H109 H 0.536717 0.655371 0.768077 0.107 Uiso 1 1 calc R U . . .
C110 C 0.4338(4) 0.65720(16) 0.7657(2) 0.093(2) Uani 1 1 d . U . . .
H110 H 0.415082 0.669015 0.743089 0.111 Uiso 1 1 calc R U . . .
C111 C 0.3957(4) 0.64447(14) 0.7904(2) 0.0788(19) Uani 1 1 d . U . . .
C112 C 0.3253(4) 0.64700(15) 0.7863(2) 0.084(2) Uani 1 1 d . U . . .
C113 C 0.2897(4) 0.63747(16) 0.8145(2) 0.086(2) Uani 1 1 d . U . . .
C114 C 0.2197(4) 0.64384(19) 0.8133(3) 0.109(3) Uani 1 1 d . U . . .
H114 H 0.189332 0.654442 0.792442 0.131 Uiso 1 1 calc R U . . .
C115 C 0.2046(4) 0.63218(18) 0.8470(3) 0.102(3) Uani 1 1 d . U . . .
H115 H 0.162403 0.633349 0.854578 0.123 Uiso 1 1 calc R U . . .
C116 C 0.2636(4) 0.61783(16) 0.8690(3) 0.087(2) Uani 1 1 d . U . . .
C117 C 0.2686(4) 0.60155(16) 0.9029(3) 0.087(2) Uani 1 1 d . U . . .
C118 C 0.3247(4) 0.58574(15) 0.9213(2) 0.081(2) Uani 1 1 d . U . . .
C119 C 0.3287(4) 0.56575(16) 0.9511(3) 0.094(2) Uani 1 1 d . U . . .
H119 H 0.294220 0.561669 0.964994 0.113 Uiso 1 1 calc R U . . .
C120 C 0.3874(4) 0.55377(16) 0.9564(3) 0.093(2) Uani 1 1 d . U . . .
H120 H 0.402236 0.539577 0.974668 0.111 Uiso 1 1 calc R U . . .
C121 C 0.4247(4) 0.56545(14) 0.9307(2) 0.0751(19) Uani 1 1 d . U . . .
C122 C 0.2851(4) 0.66033(17) 0.7489(3) 0.097(2) Uani 1 1 d . U . . .
C123 C 0.2470(5) 0.66848(17) 0.7167(3) 0.105(3) Uani 1 1 d . U . . .
C124 C 0.2031(5) 0.67672(18) 0.6777(3) 0.109(3) Uani 1 1 d . U . . .
C125 C 0.1636(5) 0.68177(16) 0.6438(3) 0.103(3) Uani 1 1 d . U . . .
C126 C 0.1139(5) 0.68625(15) 0.6006(3) 0.096(2) Uani 1 1 d . U . . .
C127 C 0.1422(5) 0.68689(15) 0.5667(3) 0.093(2) Uani 1 1 d . U . . .
C128 C 0.2149(5) 0.68750(17) 0.5692(3) 0.107(3) Uani 1 1 d . U . . .
H128 H 0.251777 0.686916 0.595700 0.129 Uiso 1 1 calc R U . . .
C129 C 0.2233(4) 0.68901(16) 0.5292(3) 0.102(2) Uani 1 1 d . U . . .
H129 H 0.265887 0.689435 0.522004 0.123 Uiso 1 1 calc R U . . .
C130 C 0.1532(5) 0.68987(15) 0.4988(3) 0.094(2) Uani 1 1 d . U . . .
C131 C 0.1377(5) 0.69056(15) 0.4536(3) 0.098(2) Uani 1 1 d . U . . .
C132 C 0.0692(5) 0.68949(15) 0.4252(3) 0.095(2) Uani 1 1 d . U . . .
C133 C -0.0508(5) 0.69080(16) 0.6221(3) 0.107(3) Uani 1 1 d . U . . .
H133 H -0.081791 0.692486 0.639475 0.128 Uiso 1 1 calc R U . . .
C134 C 0.0176(5) 0.68920(16) 0.6364(3) 0.105(3) Uani 1 1 d . U . . .
H134 H 0.044523 0.689054 0.666271 0.125 Uiso 1 1 calc R U . . .
C135 C 0.0439(5) 0.68776(15) 0.6000(3) 0.095(2) Uani 1 1 d . U . . .
N1 N 0.5095(3) 0.59231(10) 0.87977(17) 0.0654(14) Uani 1 1 d . U . . .
H1A H 0.468223 0.599337 0.872585 0.078 Uiso 0.5 1 calc R U P A 1
N2 N 0.4419(3) 0.62977(10) 0.81990(16) 0.0698(15) Uani 1 1 d . U . . .
H2 H 0.431670 0.620210 0.839674 0.084 Uiso 0.5 1 calc R U P B 2
N3 N 0.3144(3) 0.62126(11) 0.84806(18) 0.0763(16) Uani 1 1 d . U . . .
H3A H 0.355532 0.614143 0.855297 0.092 Uiso 0.5 1 calc R U P C 1
N4 N 0.3855(3) 0.58518(11) 0.91003(17) 0.0733(16) Uani 1 1 d . U . . .
H4 H 0.397342 0.595823 0.892371 0.088 Uiso 0.5 1 calc R U P D 2
N5 N 0.1069(3) 0.68873(11) 0.5227(2) 0.0909(18) Uani 1 1 d . U . . .
H5A H 0.061445 0.689104 0.511785 0.109 Uiso 0.5 1 calc R U P E 2
N6 N 0.0119(4) 0.68799(12) 0.4377(2) 0.0914(19) Uani 1 1 d . U . . .
H6 H 0.009719 0.687282 0.464871 0.110 Uiso 0.5 1 calc R U P F 1
C48 C 0.3714(5) 0.7483(2) 0.2446(3) 0.133(3) Uani 1 1 d D U . . .
C47 C 0.3322(5) 0.7654(2) 0.2147(3) 0.146(4) Uani 1 1 d D U . . .
H47 H 0.297455 0.775038 0.222065 0.175 Uiso 1 1 calc R U . . .
C46 C 0.3436(5) 0.7684(2) 0.1751(3) 0.143(4) Uani 1 1 d D U . . .
H46 H 0.316885 0.780107 0.154710 0.171 Uiso 1 1 calc R U . . .
C45 C 0.3943(6) 0.7543(2) 0.1642(3) 0.152(4) Uani 1 1 d D U . . .
H45 H 0.399390 0.755453 0.135488 0.182 Uiso 1 1 calc R U . . .
C44 C 0.4369(6) 0.7389(2) 0.1947(3) 0.164(4) Uani 1 1 d D U . . .
H44 H 0.475501 0.730975 0.188780 0.197 Uiso 1 1 calc R U . . .
C43 C 0.4226(5) 0.7350(2) 0.2341(3) 0.146(4) Uani 1 1 d D U . . .
Cl2 Cl 0.3569(2) 0.74484(8) 0.29487(11) 0.1963(16) Uani 1 1 d D U . . .
Cl1 Cl 0.4710(2) 0.71344(8) 0.27111(12) 0.2058(17) Uani 1 1 d D U . . .
C54 C 0.1924(5) 0.75632(17) 0.8004(3) 0.135(3) Uani 1 1 d D U . . .
C53 C 0.1633(5) 0.77587(18) 0.7736(3) 0.140(3) Uani 1 1 d D U . . .
H53 H 0.164217 0.792091 0.785876 0.168 Uiso 1 1 calc R U . . .
C52 C 0.1329(6) 0.7726(2) 0.7298(3) 0.150(4) Uani 1 1 d D U . . .
H52 H 0.112209 0.786351 0.711754 0.180 Uiso 1 1 calc R U . . .
C51 C 0.1329(6) 0.7490(2) 0.7119(3) 0.159(4) Uani 1 1 d D U . . .
H51 H 0.114041 0.746487 0.681144 0.191 Uiso 1 1 calc R U . . .
C50 C 0.1600(6) 0.72918(19) 0.7386(3) 0.145(4) Uani 1 1 d D U . . .
H50 H 0.157451 0.712901 0.726311 0.174 Uiso 1 1 calc R U . . .
C49 C 0.1904(5) 0.73229(16) 0.7822(3) 0.134(3) Uani 1 1 d D U . . .
Cl4 Cl 0.2325(2) 0.76121(6) 0.85536(9) 0.1838(15) Uani 1 1 d D U . . .
Cl3 Cl 0.22751(17) 0.70747(5) 0.81487(9) 0.1580(12) Uani 1 1 d D U . . .
C60 C -0.0795(5) 0.81775(16) 0.3887(2) 0.137(3) Uani 1 1 d D U . . .
C61 C -0.0801(5) 0.79077(16) 0.3885(2) 0.129(3) Uani 1 1 d D U . . .
C62 C -0.0101(5) 0.78234(19) 0.3947(3) 0.160(4) Uani 1 1 d D U . . .
C63 C 0.0329(6) 0.8041(2) 0.3985(3) 0.176(4) Uani 1 1 d D U . . .
C64 C -0.0096(6) 0.82598(19) 0.3949(3) 0.165(4) Uani 1 1 d D U . . .
C65 C -0.1218(5) 0.83043(16) 0.4080(3) 0.137(3) Uani 1 1 d D U . . .
C66 C -0.1659(5) 0.81717(17) 0.4287(3) 0.139(3) Uani 1 1 d D U . . .
C67 C -0.1661(4) 0.79172(16) 0.4290(3) 0.131(3) Uani 1 1 d D U . . .
C68 C -0.1229(4) 0.77822(16) 0.4081(3) 0.129(3) Uani 1 1 d D U . . .
C69 C -0.0974(5) 0.75631(15) 0.4349(3) 0.148(3) Uani 1 1 d D U . . .
C70 C -0.0314(5) 0.74872(17) 0.4399(3) 0.159(4) Uani 1 1 d D U . . .
C71 C 0.0127(6) 0.76155(19) 0.4195(3) 0.171(4) Uani 1 1 d D U . . .
C72 C 0.0819(6) 0.7617(2) 0.4494(4) 0.189(4) Uani 1 1 d D U . . .
C73 C 0.1245(6) 0.7823(2) 0.4526(4) 0.186(5) Uani 1 1 d D U . . .
C74 C 0.0985(6) 0.8040(2) 0.4264(4) 0.209(5) Uani 1 1 d D U . . .
C75 C 0.1248(6) 0.8261(2) 0.4517(4) 0.197(5) Uani 1 1 d D U . . .
C76 C 0.0834(6) 0.8471(2) 0.4492(4) 0.197(5) Uani 1 1 d D U . . .
C77 C 0.0146(6) 0.84713(19) 0.4192(3) 0.178(4) Uani 1 1 d D U . . .
C78 C -0.0291(5) 0.85997(18) 0.4401(3) 0.178(4) Uani 1 1 d D U . . .
C79 C -0.0954(5) 0.85212(16) 0.4352(3) 0.160(4) Uani 1 1 d D U . . .
C80 C -0.1663(5) 0.8307(2) 0.4685(3) 0.164(4) Uani 1 1 d D U . . .
C81 C -0.1672(6) 0.8181(3) 0.5054(4) 0.192(5) Uani 1 1 d D U . . .
C82 C -0.1668(6) 0.7911(3) 0.5059(4) 0.180(5) Uani 1 1 d D U . . .
C83 C -0.1672(5) 0.7786(2) 0.4684(4) 0.157(4) Uani 1 1 d D U . . .
C84 C -0.1242(5) 0.75657(18) 0.4727(4) 0.153(4) Uani 1 1 d D U . . .
C85 C 0.0113(7) 0.74048(16) 0.4830(3) 0.169(5) Uani 1 1 d D U . . .
C86 C 0.0819(6) 0.7485(2) 0.4884(4) 0.170(4) Uani 1 1 d D U . . .
C87 C 0.0838(7) 0.8604(2) 0.4887(4) 0.195(5) Uani 1 1 d D U . . .
C88 C 0.0130(7) 0.86842(18) 0.4834(3) 0.193(5) Uani 1 1 d D U . . .
C89 C -0.1232(5) 0.85255(19) 0.4724(4) 0.170(4) Uani 1 1 d D 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'
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
C2 C1 H1 118.6 . . ?
C6 C1 H1 118.6 . . ?
C6 C1 C2 122.7(9) . . ?
C1 C2 C3 117.7(9) . . ?
C1 C2 C7 122.9(9) . . ?
C3 C2 C7 119.4(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 C107 121.6(7) . . ?
C5 C4 C107 119.7(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(8) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C11 120.7(9) . . ?
C5 C6 C1 118.5(9) . . ?
C5 C6 C11 120.8(9) . . ?
C2 C7 C8 112.5(9) . . ?
C9 C7 C2 110.8(8) . . ?
C9 C7 C8 106.5(9) . . ?
C9 C7 C10 111.0(10) . . ?
C10 C7 C2 109.5(8) . . ?
C10 C7 C8 106.4(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 110.7(10) . . ?
C12 C11 C13 109.0(11) . . ?
C12 C11 C14 111.0(10) . . ?
C13 C11 C6 111.8(8) . . ?
C14 C11 C6 107.9(9) . . ?
C14 C11 C13 106.4(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.6(8) . . ?
C16 C15 C117 121.4(7) . . ?
C20 C15 C117 119.9(7) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.8(8) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C21 122.5(8) . . ?
C18 C17 C16 116.4(8) . . ?
C18 C17 C21 120.2(8) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 C17 123.3(9) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C20 118.1(9) . . ?
C18 C19 C25 117.9(10) . . ?
C20 C19 C25 123.1(10) . . ?
C15 C20 C19 120.3(9) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C17 C21 C23 113.0(12) . . ?
C22 C21 C17 111.0(9) . . ?
C22 C21 C23 102.5(10) . . ?
C24 C21 C17 113.4(9) . . ?
C24 C21 C22 113.2(11) . . ?
C24 C21 C23 103.0(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C28 113.0(15) . . ?
C26 C25 C19 110.5(11) . . ?
C26 C25 C27 111.2(10) . . ?
C26 C25 C28 105.4(10) . . ?
C27 C25 C19 111.4(12) . . ?
C27 C25 C28 105.1(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C131 118.9(9) . . ?
C34 C29 C30 120.5(10) . . ?
C34 C29 C131 120.5(10) . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.3(10) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C35 122.7(11) . . ?
C32 C31 C30 116.3(11) . . ?
C32 C31 C35 121.0(11) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.6(11) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C39 128.2(13) . . ?
C34 C33 C32 119.0(11) . . ?
C34 C33 C39 112.7(12) . . ?
C29 C34 C33 119.4(11) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C31 113.1(10) . . ?
C37 C35 C31 110.9(12) . . ?
C37 C35 C36 106.9(11) . . ?
C38 C35 C31 108.1(12) . . ?
C38 C35 C36 109.0(11) . . ?
C38 C35 C37 108.6(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C33 100.1(13) . . ?
C40 C39 C41 110.1(14) . . ?
C40 C39 C42 111.2(15) . . ?
C41 C39 C33 125.3(14) . . ?
C41 C39 C42 104.0(14) . . ?
C42 C39 C33 106.1(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C101 C100 C100 168.7(6) . 6_565 ?
C100 C101 C102 167.1(8) . . ?
C103 C102 C101 116.4(7) . . ?
C121 C102 C101 115.5(7) . . ?
C121 C102 C103 127.9(7) . . ?
C102 C103 C104 125.3(7) . . ?
N1 C103 C102 125.4(7) . . ?
N1 C103 C104 109.3(6) . . ?
C103 C104 H104 126.2 . . ?
C105 C104 C103 107.7(7) . . ?
C105 C104 H104 126.2 . . ?
C104 C105 H105 126.6 . . ?
C104 C105 C106 106.8(7) . . ?
C106 C105 H105 126.6 . . ?
C107 C106 C105 125.2(7) . . ?
N1 C106 C105 109.8(6) . . ?
N1 C106 C107 124.9(6) . . ?
C106 C107 C4 117.5(6) . . ?
C108 C107 C4 118.3(6) . . ?
C108 C107 C106 124.1(7) . . ?
C107 C108 C109 126.7(7) . . ?
N2 C108 C107 126.3(7) . . ?
N2 C108 C109 106.9(6) . . ?
C108 C109 H109 126.4 . . ?
C110 C109 C108 107.2(7) . . ?
C110 C109 H109 126.4 . . ?
C109 C110 H110 125.4 . . ?
C109 C110 C111 109.2(7) . . ?
C111 C110 H110 125.4 . . ?
C112 C111 C110 126.7(7) . . ?
N2 C111 C110 106.8(7) . . ?
N2 C111 C112 126.5(7) . . ?
C111 C112 C113 126.9(7) . . ?
C111 C112 C122 116.6(7) . . ?
C113 C112 C122 116.5(7) . . ?
C112 C113 C114 125.3(8) . . ?
N3 C113 C112 127.0(7) . . ?
N3 C113 C114 107.7(7) . . ?
C113 C114 H114 125.9 . . ?
C115 C114 C113 108.3(8) . . ?
C115 C114 H114 125.9 . . ?
C114 C115 H115 126.4 . . ?
C114 C115 C116 107.1(7) . . ?
C116 C115 H115 126.4 . . ?
C117 C116 C115 126.5(8) . . ?
C117 C116 N3 124.7(7) . . ?
N3 C116 C115 108.6(7) . . ?
C116 C117 C15 118.2(7) . . ?
C116 C117 C118 125.5(8) . . ?
C118 C117 C15 116.3(7) . . ?
C117 C118 C119 128.2(8) . . ?
N4 C118 C117 125.4(7) . . ?
N4 C118 C119 106.1(7) . . ?
C118 C119 H119 125.4 . . ?
C120 C119 C118 109.3(8) . . ?
C120 C119 H119 125.4 . . ?
C119 C120 H120 125.7 . . ?
C119 C120 C121 108.7(8) . . ?
C121 C120 H120 125.7 . . ?
C102 C121 C120 127.7(8) . . ?
N4 C121 C102 125.5(7) . . ?
N4 C121 C120 106.8(7) . . ?
C123 C122 C112 171.2(10) . . ?
C122 C123 C124 176.5(10) . . ?
C125 C124 C123 174.5(10) . . ?
C124 C125 C126 176.0(9) . . ?
C127 C126 C125 114.8(8) . . ?
C127 C126 C135 129.6(8) . . ?
C135 C126 C125 115.6(8) . . ?
C126 C127 C128 127.5(8) . . ?
C126 C127 N5 126.6(8) . . ?
N5 C127 C128 105.8(8) . . ?
C127 C128 H128 124.6 . . ?
C129 C128 C127 110.8(8) . . ?
C129 C128 H128 124.6 . . ?
C128 C129 H129 127.2 . . ?
C128 C129 C130 105.6(8) . . ?
C130 C129 H129 127.2 . . ?
C131 C130 C129 125.1(9) . . ?
N5 C130 C129 108.2(7) . . ?
N5 C130 C131 126.6(8) . . ?
C130 C131 C29 118.0(8) . . ?
C130 C131 C132 123.4(9) . . ?
C132 C131 C29 118.6(7) . . ?
C131 C132 C133 124.9(9) . 2_556 ?
N6 C132 C131 125.6(8) . . ?
N6 C132 C133 109.4(8) . 2_556 ?
C132 C133 H133 126.8 2_556 . ?
C134 C133 C132 106.4(9) . 2_556 ?
C134 C133 H133 126.8 . . ?
C133 C134 H134 125.6 . . ?
C133 C134 C135 108.9(8) . . ?
C135 C134 H134 125.6 . . ?
C126 C135 C134 127.3(8) . . ?
N6 C135 C126 124.9(8) 2_556 . ?
N6 C135 C134 107.8(8) 2_556 . ?
C103 N1 C106 106.3(6) . . ?
C103 N1 H1A 126.8 . . ?
C106 N1 H1A 126.8 . . ?
C108 N2 H2 125.0 . . ?
C111 N2 C108 110.0(6) . . ?
C111 N2 H2 125.0 . . ?
C113 N3 C116 108.2(6) . . ?
C113 N3 H3A 125.9 . . ?
C116 N3 H3A 125.9 . . ?
C118 N4 H4 125.4 . . ?
C121 N4 C118 109.1(6) . . ?
C121 N4 H4 125.4 . . ?
C127 N5 H5A 125.2 . . ?
C130 N5 C127 109.5(7) . . ?
C130 N5 H5A 125.2 . . ?
C132 N6 C135 107.5(7) . 2_556 ?
C132 N6 H6 126.3 . . ?
C135 N6 H6 126.3 2_556 . ?
C47 C48 Cl2 119.6(7) . . ?
C43 C48 C47 119.5(7) . . ?
C43 C48 Cl2 120.9(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C45 120.3(8) . . ?
C45 C46 H46 119.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C45 C44 H44 120.6 . . ?
C45 C44 C43 118.7(9) . . ?
C43 C44 H44 120.6 . . ?
C48 C43 C44 120.8(8) . . ?
C48 C43 Cl1 119.6(6) . . ?
C44 C43 Cl1 119.6(7) . . ?
C53 C54 C49 119.1(7) . . ?
C53 C54 Cl4 120.5(7) . . ?
C49 C54 Cl4 120.4(6) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 C54 121.7(8) . . ?
C52 C53 H53 119.1 . . ?
C53 C52 H52 120.6 . . ?
C53 C52 C51 118.9(8) . . ?
C51 C52 H52 120.6 . . ?
C52 C51 H51 120.1 . . ?
C50 C51 C52 119.8(8) . . ?
C50 C51 H51 120.1 . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.5(8) . . ?
C49 C50 H50 119.2 . . ?
C54 C49 Cl3 120.2(6) . . ?
C50 C49 C54 118.9(7) . . ?
C50 C49 Cl3 120.9(7) . . ?
C64 C60 C61 108.3(7) . . ?
C65 C60 C61 119.5(8) . . ?
C65 C60 C64 120.1(8) . . ?
C62 C61 C60 107.9(7) . . ?
C68 C61 C60 119.5(8) . . ?
C68 C61 C62 120.2(8) . . ?
C63 C62 C61 107.6(8) . . ?
C71 C62 C61 119.3(9) . . ?
C71 C62 C63 121.1(9) . . ?
C62 C63 C64 108.8(8) . . ?
C74 C63 C62 120.0(9) . . ?
C74 C63 C64 119.9(9) . . ?
C60 C64 C63 107.5(8) . . ?
C77 C64 C60 120.2(9) . . ?
C77 C64 C63 121.3(9) . . ?
C60 C65 C66 120.6(8) . . ?
C60 C65 C79 119.7(8) . . ?
C66 C65 C79 106.9(7) . . ?
C65 C66 C80 108.1(8) . . ?
C67 C66 C65 120.1(8) . . ?
C67 C66 C80 119.3(8) . . ?
C66 C67 C68 119.7(8) . . ?
C66 C67 C83 119.6(8) . . ?
C68 C67 C83 108.8(7) . . ?
C61 C68 C67 120.5(8) . . ?
C61 C68 C69 119.9(8) . . ?
C67 C68 C69 106.9(7) . . ?
C68 C69 C84 109.0(7) . . ?
C70 C69 C68 118.6(9) . . ?
C70 C69 C84 119.5(9) . . ?
C69 C70 C71 121.6(9) . . ?
C69 C70 C85 119.5(9) . . ?
C71 C70 C85 107.4(8) . . ?
C62 C71 C70 120.4(9) . . ?
C62 C71 C72 118.6(9) . . ?
C70 C71 C72 108.3(8) . . ?
C73 C72 C71 120.8(10) . . ?
C73 C72 C86 119.1(11) . . ?
C86 C72 C71 109.2(9) . . ?
C72 C73 C74 119.2(11) . . ?
C72 C73 C82 121.5(11) . 2_556 ?
C82 C73 C74 107.0(11) 2_556 . ?
C63 C74 C73 120.3(10) . . ?
C63 C74 C75 119.4(10) . . ?
C73 C74 C75 108.9(10) . . ?
C74 C75 C81 107.6(11) . 2_556 ?
C76 C75 C74 120.9(11) . . ?
C76 C75 C81 118.5(11) . 2_556 ?
C75 C76 C77 119.3(10) . . ?
C75 C76 C87 119.7(11) . . ?
C77 C76 C87 109.8(9) . . ?
C64 C77 C76 119.2(9) . . ?
C64 C77 C78 119.5(9) . . ?
C78 C77 C76 107.4(8) . . ?
C77 C78 C88 108.7(8) . . ?
C79 C78 C77 120.9(9) . . ?
C79 C78 C88 119.0(10) . . ?
C78 C79 C65 119.4(8) . . ?
C78 C79 C89 119.8(9) . . ?
C89 C79 C65 109.8(8) . . ?
C81 C80 C66 120.5(9) . . ?
C81 C80 C89 119.0(10) . . ?
C89 C80 C66 108.9(8) . . ?
C80 C81 C75 121.0(11) . 2_556 ?
C80 C81 C82 120.3(11) . . ?
C82 C81 C75 106.7(11) . 2_556 ?
C73 C82 C81 109.8(11) 2_556 . ?
C83 C82 C73 119.9(11) . 2_556 ?
C83 C82 C81 118.7(11) . . ?
C67 C83 C84 108.7(8) . . ?
C82 C83 C67 121.6(9) . . ?
C82 C83 C84 117.6(10) . . ?
C83 C84 C69 106.5(8) . . ?
C86 C84 C69 117.8(10) 2_556 . ?
C86 C84 C83 123.3(10) 2_556 . ?
C85 C85 C70 122.2(14) 2_556 . ?
C85 C85 C86 118.3(13) 2_556 . ?
C86 C85 C70 108.3(8) . . ?
C72 C86 C85 106.9(9) . . ?
C84 C86 C72 118.5(11) 2_556 . ?
C84 C86 C85 122.7(11) 2_556 . ?
C76 C87 C88 106.7(8) . . ?
C89 C87 C76 120.4(12) 2_556 . ?
C89 C87 C88 120.2(12) 2_556 . ?
C87 C88 C78 107.5(9) . . ?
C88 C88 C78 120.0(15) 2_556 . ?
C88 C88 C87 121.1(14) 2_556 . ?
C80 C89 C79 106.4(8) . . ?
C87 C89 C79 119.9(10) 2_556 . ?
C87 C89 C80 121.4(11) 2_556 . ?
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
C1 H1 0.9500 . ?
C1 C2 1.395(13) . ?
C1 C6 1.383(12) . ?
C2 C3 1.409(11) . ?
C2 C7 1.535(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(10) . ?
C4 C5 1.430(9) . ?
C4 C107 1.480(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(11) . ?
C6 C11 1.558(14) . ?
C7 C8 1.553(10) . ?
C7 C9 1.509(11) . ?
C7 C10 1.510(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.482(11) . ?
C11 C13 1.511(11) . ?
C11 C14 1.497(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.352(9) . ?
C15 C20 1.385(10) . ?
C15 C117 1.497(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(9) . ?
C17 C18 1.378(10) . ?
C17 C21 1.513(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.348(10) . ?
C19 C20 1.392(10) . ?
C19 C25 1.548(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.511(11) . ?
C21 C23 1.540(12) . ?
C21 C24 1.500(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.487(12) . ?
C25 C27 1.489(13) . ?
C25 C28 1.570(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.383(10) . ?
C29 C34 1.373(10) . ?
C29 C131 1.500(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(11) . ?
C31 C32 1.384(11) . ?
C31 C35 1.547(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(12) . ?
C33 C34 1.390(11) . ?
C33 C39 1.59(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.523(12) . ?
C35 C37 1.517(12) . ?
C35 C38 1.507(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.479(13) . ?
C39 C41 1.505(13) . ?
C39 C42 1.513(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C100 C100 1.358(17) 6_565 ?
C100 C101 1.186(9) . ?
C101 C102 1.437(11) . ?
C102 C103 1.401(10) . ?
C102 C121 1.374(10) . ?
C103 C104 1.444(10) . ?
C103 N1 1.349(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.316(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.435(10) . ?
C106 C107 1.421(10) . ?
C106 N1 1.362(8) . ?
C107 C108 1.370(10) . ?
C108 C109 1.441(10) . ?
C108 N2 1.368(8) . ?
C109 H109 0.9500 . ?
C109 C110 1.343(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.422(10) . ?
C111 C112 1.392(10) . ?
C111 N2 1.363(8) . ?
C112 C113 1.398(11) . ?
C112 C122 1.422(11) . ?
C113 C114 1.442(11) . ?
C113 N3 1.354(9) . ?
C114 H114 0.9500 . ?
C114 C115 1.349(11) . ?
C115 H115 0.9500 . ?
C115 C116 1.419(11) . ?
C116 C117 1.367(11) . ?
C116 N3 1.385(9) . ?
C117 C118 1.397(11) . ?
C118 C119 1.417(11) . ?
C118 N4 1.371(9) . ?
C119 H119 0.9500 . ?
C119 C120 1.312(10) . ?
C120 H120 0.9500 . ?
C120 C121 1.409(10) . ?
C121 N4 1.368(9) . ?
C122 C123 1.172(10) . ?
C123 C124 1.372(12) . ?
C124 C125 1.172(10) . ?
C125 C126 1.470(12) . ?
C126 C127 1.359(12) . ?
C126 C135 1.405(12) . ?
C127 C128 1.444(12) . ?
C127 N5 1.377(9) . ?
C128 H128 0.9500 . ?
C128 C129 1.333(11) . ?
C129 H129 0.9500 . ?
C129 C130 1.464(11) . ?
C130 C131 1.380(12) . ?
C130 N5 1.367(10) . ?
C131 C132 1.416(12) . ?
C132 C133 1.444(11) 2_556 ?
C132 N6 1.326(10) . ?
C133 H133 0.9500 . ?
C133 C134 1.323(11) . ?
C134 H134 0.9500 . ?
C134 C135 1.409(12) . ?
C135 N6 1.386(10) 2_556 ?
N1 H1A 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6 0.8800 . ?
C48 C47 1.390(10) . ?
C48 C43 1.372(12) . ?
C48 Cl2 1.717(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.355(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(13) . ?
C45 H45 0.9500 . ?
C45 C44 1.372(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.382(11) . ?
C43 Cl1 1.733(9) . ?
C54 C53 1.370(10) . ?
C54 C49 1.405(11) . ?
C54 Cl4 1.722(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.363(10) . ?
C52 H52 0.9500 . ?
C52 C51 1.389(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.369(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.357(10) . ?
C49 Cl3 1.718(8) . ?
C60 C61 1.444(9) . ?
C60 C64 1.434(9) . ?
C60 C65 1.366(9) . ?
C61 C62 1.438(9) . ?
C61 C68 1.374(8) . ?
C62 C63 1.435(9) . ?
C62 C71 1.364(9) . ?
C63 C64 1.436(9) . ?
C63 C74 1.363(10) . ?
C64 C77 1.378(9) . ?
C65 C66 1.436(9) . ?
C65 C79 1.453(9) . ?
C66 C67 1.362(8) . ?
C66 C80 1.461(9) . ?
C67 C68 1.436(9) . ?
C67 C83 1.443(9) . ?
C68 C69 1.454(9) . ?
C69 C70 1.353(9) . ?
C69 C84 1.456(9) . ?
C70 C71 1.421(9) . ?
C70 C85 1.461(9) . ?
C71 C72 1.443(9) . ?
C72 C73 1.383(10) . ?
C72 C86 1.428(10) . ?
C73 C74 1.435(10) . ?
C73 C82 1.427(16) 2_556 ?
C74 C75 1.446(10) . ?
C75 C76 1.385(10) . ?
C75 C81 1.449(17) 2_556 ?
C76 C77 1.436(9) . ?
C76 C87 1.444(10) . ?
C77 C78 1.424(9) . ?
C78 C79 1.366(9) . ?
C78 C88 1.464(10) . ?
C79 C89 1.449(9) . ?
C80 C81 1.362(10) . ?
C80 C89 1.439(9) . ?
C81 C82 1.445(10) . ?
C82 C83 1.367(10) . ?
C83 C84 1.445(9) . ?
C84 C86 1.355(14) 2_556 ?
C85 C85 1.29(2) 2_556 ?
C85 C86 1.447(10) . ?
C87 C88 1.451(10) . ?
C87 C89 1.332(15) 2_556 ?
C88 C88 1.31(2) 2_556 ?
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
C1 C2 C3 C4 -2.0(11) . . . . ?
C1 C2 C7 C8 -1.5(12) . . . . ?
C1 C2 C7 C9 117.6(10) . . . . ?
C1 C2 C7 C10 -119.7(10) . . . . ?
C1 C6 C11 C12 -51.3(12) . . . . ?
C1 C6 C11 C13 -173.0(10) . . . . ?
C1 C6 C11 C14 70.3(12) . . . . ?
C2 C1 C6 C5 0.2(13) . . . . ?
C2 C1 C6 C11 -178.4(8) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C2 C3 C4 C107 -178.4(6) . . . . ?
C3 C2 C7 C8 177.9(8) . . . . ?
C3 C2 C7 C9 -63.0(11) . . . . ?
C3 C2 C7 C10 59.7(11) . . . . ?
C3 C4 C5 C6 0.8(10) . . . . ?
C3 C4 C107 C106 61.6(9) . . . . ?
C3 C4 C107 C108 -115.4(8) . . . . ?
C4 C5 C6 C1 -1.4(11) . . . . ?
C4 C5 C6 C11 177.3(7) . . . . ?
C4 C107 C108 C109 3.5(11) . . . . ?
C4 C107 C108 N2 178.4(6) . . . . ?
C5 C4 C107 C106 -117.8(7) . . . . ?
C5 C4 C107 C108 65.3(9) . . . . ?
C5 C6 C11 C12 130.1(10) . . . . ?
C5 C6 C11 C13 8.3(13) . . . . ?
C5 C6 C11 C14 -108.3(10) . . . . ?
C6 C1 C2 C3 1.5(12) . . . . ?
C6 C1 C2 C7 -179.1(8) . . . . ?
C7 C2 C3 C4 178.5(7) . . . . ?
C15 C16 C17 C18 4.9(9) . . . . ?
C15 C16 C17 C21 174.5(12) . . . . ?
C15 C117 C118 C119 10.1(11) . . . . ?
C15 C117 C118 N4 -176.9(6) . . . . ?
C16 C15 C20 C19 5.7(16) . . . . ?
C16 C15 C117 C116 -113.5(8) . . . . ?
C16 C15 C117 C118 67.7(10) . . . . ?
C16 C17 C18 C19 -5.9(18) . . . . ?
C16 C17 C21 C22 146.9(10) . . . . ?
C16 C17 C21 C23 -98.5(11) . . . . ?
C16 C17 C21 C24 18.2(16) . . . . ?
C17 C18 C19 C20 7(2) . . . . ?
C17 C18 C19 C25 -162.4(13) . . . . ?
C18 C17 C21 C22 -43.9(16) . . . . ?
C18 C17 C21 C23 70.7(13) . . . . ?
C18 C17 C21 C24 -172.6(11) . . . . ?
C18 C19 C20 C15 -6(2) . . . . ?
C18 C19 C25 C26 -178.1(14) . . . . ?
C18 C19 C25 C27 -54.0(18) . . . . ?
C18 C19 C25 C28 64.1(18) . . . . ?
C20 C15 C16 C17 -5.0(8) . . . . ?
C20 C15 C117 C116 70.6(11) . . . . ?
C20 C15 C117 C118 -108.3(10) . . . . ?
C20 C19 C25 C26 13(2) . . . . ?
C20 C19 C25 C27 137.5(14) . . . . ?
C20 C19 C25 C28 -104.4(16) . . . . ?
C21 C17 C18 C19 -175.7(15) . . . . ?
C25 C19 C20 C15 162.0(13) . . . . ?
C29 C30 C31 C32 -1.1(12) . . . . ?
C29 C30 C31 C35 -179.9(9) . . . . ?
C29 C131 C132 C133 -1.4(12) . . . 2_556 ?
C29 C131 C132 N6 -178.9(8) . . . . ?
C30 C29 C34 C33 -0.2(13) . . . . ?
C30 C29 C131 C130 -61.2(10) . . . . ?
C30 C29 C131 C132 118.5(8) . . . . ?
C30 C31 C32 C33 1.1(16) . . . . ?
C30 C31 C35 C36 -12.7(14) . . . . ?
C30 C31 C35 C37 -132.8(10) . . . . ?
C30 C31 C35 C38 108.1(12) . . . . ?
C31 C32 C33 C34 -0.7(19) . . . . ?
C31 C32 C33 C39 -175.2(11) . . . . ?
C32 C31 C35 C36 168.6(10) . . . . ?
C32 C31 C35 C37 48.5(14) . . . . ?
C32 C31 C35 C38 -70.5(14) . . . . ?
C32 C33 C34 C29 0.2(16) . . . . ?
C32 C33 C39 C40 -60.7(19) . . . . ?
C32 C33 C39 C41 175.8(16) . . . . ?
C32 C33 C39 C42 55(2) . . . . ?
C34 C29 C30 C31 0.7(11) . . . . ?
C34 C29 C131 C130 115.9(9) . . . . ?
C34 C29 C131 C132 -64.4(11) . . . . ?
C34 C33 C39 C40 124.5(15) . . . . ?
C34 C33 C39 C41 1(2) . . . . ?
C34 C33 C39 C42 -119.8(15) . . . . ?
C35 C31 C32 C33 179.9(11) . . . . ?
C39 C33 C34 C29 175.5(9) . . . . ?
C100 C100 C101 C102 -1(6) 6_565 . . . ?
C100 C101 C102 C103 -106(4) . . . . ?
C100 C101 C102 C121 68(4) . . . . ?
C101 C102 C103 C104 -19.2(10) . . . . ?
C101 C102 C103 N1 162.4(6) . . . . ?
C101 C102 C121 C120 15.5(11) . . . . ?
C101 C102 C121 N4 -165.6(6) . . . . ?
C102 C103 C104 C105 -179.2(7) . . . . ?
C102 C103 N1 C106 -179.7(6) . . . . ?
C102 C121 N4 C118 179.5(7) . . . . ?
C103 C102 C121 C120 -170.6(7) . . . . ?
C103 C102 C121 N4 8.3(12) . . . . ?
C103 C104 C105 C106 -0.9(8) . . . . ?
C104 C103 N1 C106 1.7(7) . . . . ?
C104 C105 C106 C107 -174.9(7) . . . . ?
C104 C105 C106 N1 2.0(8) . . . . ?
C105 C106 C107 C4 -1.7(10) . . . . ?
C105 C106 C107 C108 175.0(7) . . . . ?
C105 C106 N1 C103 -2.2(7) . . . . ?
C106 C107 C108 C109 -173.2(7) . . . . ?
C106 C107 C108 N2 1.7(11) . . . . ?
C107 C4 C5 C6 -179.9(7) . . . . ?
C107 C106 N1 C103 174.7(6) . . . . ?
C107 C108 C109 C110 175.3(7) . . . . ?
C107 C108 N2 C111 -174.5(7) . . . . ?
C108 C109 C110 C111 -0.6(9) . . . . ?
C109 C108 N2 C111 1.3(7) . . . . ?
C109 C110 C111 C112 179.8(7) . . . . ?
C109 C110 C111 N2 1.4(9) . . . . ?
C110 C111 C112 C113 -169.8(8) . . . . ?
C110 C111 C112 C122 11.3(11) . . . . ?
C110 C111 N2 C108 -1.6(8) . . . . ?
C111 C112 C113 C114 169.1(8) . . . . ?
C111 C112 C113 N3 -9.3(13) . . . . ?
C112 C111 N2 C108 179.9(7) . . . . ?
C112 C113 C114 C115 -176.4(8) . . . . ?
C112 C113 N3 C116 176.6(7) . . . . ?
C113 C114 C115 C116 -1.6(10) . . . . ?
C114 C113 N3 C116 -2.0(8) . . . . ?
C114 C115 C116 C117 -174.4(8) . . . . ?
C114 C115 C116 N3 0.4(10) . . . . ?
C115 C116 C117 C15 -5.6(12) . . . . ?
C115 C116 C117 C118 173.2(8) . . . . ?
C115 C116 N3 C113 1.1(8) . . . . ?
C116 C117 C118 C119 -168.7(8) . . . . ?
C116 C117 C118 N4 4.3(12) . . . . ?
C117 C15 C16 C17 179.0(8) . . . . ?
C117 C15 C20 C19 -178.3(12) . . . . ?
C117 C116 N3 C113 175.9(7) . . . . ?
C117 C118 C119 C120 172.8(8) . . . . ?
C117 C118 N4 C121 -172.6(7) . . . . ?
C118 C119 C120 C121 0.4(9) . . . . ?
C119 C118 N4 C121 1.7(7) . . . . ?
C119 C120 C121 C102 179.7(7) . . . . ?
C119 C120 C121 N4 0.6(9) . . . . ?
C120 C121 N4 C118 -1.5(7) . . . . ?
C121 C102 C103 C104 167.0(7) . . . . ?
C121 C102 C103 N1 -11.5(11) . . . . ?
C122 C112 C113 C114 -12.0(12) . . . . ?
C122 C112 C113 N3 169.5(7) . . . . ?
C125 C126 C127 C128 -10.2(13) . . . . ?
C125 C126 C127 N5 174.4(7) . . . . ?
C125 C126 C135 C134 10.3(13) . . . . ?
C125 C126 C135 N6 -169.5(7) . . . 2_556 ?
C126 C127 C128 C129 -177.6(9) . . . . ?
C126 C127 N5 C130 177.5(8) . . . . ?
C127 C126 C135 C134 -174.0(9) . . . . ?
C127 C126 C135 N6 6.2(14) . . . 2_556 ?
C127 C128 C129 C130 1.0(10) . . . . ?
C128 C127 N5 C130 1.2(9) . . . . ?
C128 C129 C130 C131 -177.5(8) . . . . ?
C128 C129 C130 N5 -0.2(10) . . . . ?
C129 C130 C131 C29 -5.2(12) . . . . ?
C129 C130 C131 C132 175.1(8) . . . . ?
C129 C130 N5 C127 -0.7(9) . . . . ?
C130 C131 C132 C133 178.3(8) . . . 2_556 ?
C130 C131 C132 N6 0.8(13) . . . . ?
C131 C29 C30 C31 177.8(8) . . . . ?
C131 C29 C34 C33 -177.3(9) . . . . ?
C131 C130 N5 C127 176.6(8) . . . . ?
C131 C132 N6 C135 179.1(8) . . . 2_556 ?
C132 C133 C134 C135 1.9(10) 2_556 . . . ?
C133 C132 N6 C135 1.2(9) 2_556 . . 2_556 ?
C133 C134 C135 C126 178.9(8) . . . . ?
C133 C134 C135 N6 -1.3(10) . . . 2_556 ?
C135 C126 C127 C128 174.0(9) . . . . ?
C135 C126 C127 N5 -1.4(15) . . . . ?
N1 C103 C104 C105 -0.5(8) . . . . ?
N1 C106 C107 C4 -178.2(6) . . . . ?
N1 C106 C107 C108 -1.4(11) . . . . ?
N2 C108 C109 C110 -0.4(8) . . . . ?
N2 C111 C112 C113 8.4(13) . . . . ?
N2 C111 C112 C122 -170.5(7) . . . . ?
N3 C113 C114 C115 2.3(10) . . . . ?
N3 C116 C117 C15 -179.5(7) . . . . ?
N3 C116 C117 C118 -0.7(12) . . . . ?
N4 C118 C119 C120 -1.3(9) . . . . ?
N5 C127 C128 C129 -1.4(10) . . . . ?
N5 C130 C131 C29 178.0(8) . . . . ?
N5 C130 C131 C132 -1.7(13) . . . . ?
C48 C47 C46 C45 0.2(18) . . . . ?
C47 C48 C43 C44 1.7(18) . . . . ?
C47 C48 C43 Cl1 -179.3(9) . . . . ?
C47 C46 C45 C44 -5.3(19) . . . . ?
C46 C45 C44 C43 8.5(19) . . . . ?
C45 C44 C43 C48 -6.8(19) . . . . ?
C45 C44 C43 Cl1 174.3(10) . . . . ?
C43 C48 C47 C46 1.6(18) . . . . ?
Cl2 C48 C47 C46 179.7(9) . . . . ?
Cl2 C48 C43 C44 -176.3(10) . . . . ?
Cl2 C48 C43 Cl1 2.6(15) . . . . ?
C54 C53 C52 C51 -1.2(19) . . . . ?
C53 C54 C49 C50 0.4(18) . . . . ?
C53 C54 C49 Cl3 179.2(9) . . . . ?
C53 C52 C51 C50 3.1(19) . . . . ?
C52 C51 C50 C49 -3.4(19) . . . . ?
C51 C50 C49 C54 1.6(18) . . . . ?
C51 C50 C49 Cl3 -177.2(10) . . . . ?
C49 C54 C53 C52 -0.6(18) . . . . ?
Cl4 C54 C53 C52 178.1(9) . . . . ?
Cl4 C54 C49 C50 -178.3(9) . . . . ?
Cl4 C54 C49 Cl3 0.5(15) . . . . ?
C60 C61 C62 C63 -0.2(9) . . . . ?
C60 C61 C62 C71 142.9(9) . . . . ?
C60 C61 C68 C67 -0.8(10) . . . . ?
C60 C61 C68 C69 -137.6(8) . . . . ?
C60 C64 C77 C76 138.6(10) . . . . ?
C60 C64 C77 C78 3.4(13) . . . . ?
C60 C65 C66 C67 -0.3(12) . . . . ?
C60 C65 C66 C80 141.3(8) . . . . ?
C60 C65 C79 C78 1.8(12) . . . . ?
C60 C65 C79 C89 -142.2(9) . . . . ?
C61 C60 C64 C63 0.1(10) . . . . ?
C61 C60 C64 C77 -144.3(8) . . . . ?
C61 C60 C65 C66 1.0(11) . . . . ?
C61 C60 C65 C79 137.6(8) . . . . ?
C61 C62 C63 C64 0.3(11) . . . . ?
C61 C62 C63 C74 143.8(10) . . . . ?
C61 C62 C71 C70 -1.6(14) . . . . ?
C61 C62 C71 C72 -138.8(10) . . . . ?
C61 C68 C69 C70 -0.2(12) . . . . ?
C61 C68 C69 C84 141.1(8) . . . . ?
C62 C61 C68 C67 136.6(8) . . . . ?
C62 C61 C68 C69 -0.2(11) . . . . ?
C62 C63 C64 C60 -0.2(11) . . . . ?
C62 C63 C64 C77 143.7(9) . . . . ?
C62 C63 C74 C73 -0.9(17) . . . . ?
C62 C63 C74 C75 -140.3(11) . . . . ?
C62 C71 C72 C73 -0.6(16) . . . . ?
C62 C71 C72 C86 143.1(10) . . . . ?
C63 C62 C71 C70 136.4(10) . . . . ?
C63 C62 C71 C72 -0.8(14) . . . . ?
C63 C64 C77 C76 -0.9(14) . . . . ?
C63 C64 C77 C78 -136.1(11) . . . . ?
C63 C74 C75 C76 2.3(19) . . . . ?
C63 C74 C75 C81 143.0(11) . . . 2_556 ?
C64 C60 C61 C62 0.1(9) . . . . ?
C64 C60 C61 C68 142.2(8) . . . . ?
C64 C60 C65 C66 -137.2(8) . . . . ?
C64 C60 C65 C79 -0.6(12) . . . . ?
C64 C63 C74 C73 138.6(11) . . . . ?
C64 C63 C74 C75 -0.8(17) . . . . ?
C64 C77 C78 C79 -2.2(15) . . . . ?
C64 C77 C78 C88 140.8(9) . . . . ?
C65 C60 C61 C62 -142.5(8) . . . . ?
C65 C60 C61 C68 -0.4(10) . . . . ?
C65 C60 C64 C63 142.4(9) . . . . ?
C65 C60 C64 C77 -2.0(12) . . . . ?
C65 C66 C67 C68 -0.9(11) . . . . ?
C65 C66 C67 C83 137.8(9) . . . . ?
C65 C66 C80 C81 -142.2(10) . . . . ?
C65 C66 C80 C89 0.6(10) . . . . ?
C65 C79 C89 C80 0.8(11) . . . . ?
C65 C79 C89 C87 143.4(9) . . . 2_556 ?
C66 C65 C79 C78 143.6(9) . . . . ?
C66 C65 C79 C89 -0.4(9) . . . . ?
C66 C67 C68 C61 1.5(11) . . . . ?
C66 C67 C68 C69 143.2(8) . . . . ?
C66 C67 C83 C82 -1.2(13) . . . . ?
C66 C67 C83 C84 -142.6(9) . . . . ?
C66 C80 C81 C75 138.3(11) . . . 2_556 ?
C66 C80 C81 C82 0.8(16) . . . . ?
C66 C80 C89 C79 -0.8(11) . . . . ?
C66 C80 C89 C87 -142.8(10) . . . 2_556 ?
C67 C66 C80 C81 -0.2(14) . . . . ?
C67 C66 C80 C89 142.6(9) . . . . ?
C67 C68 C69 C70 -142.1(8) . . . . ?
C67 C68 C69 C84 -0.8(10) . . . . ?
C67 C83 C84 C69 -0.6(10) . . . . ?
C67 C83 C84 C86 140.4(10) . . . 2_556 ?
C68 C61 C62 C63 -142.0(8) . . . . ?
C68 C61 C62 C71 1.1(13) . . . . ?
C68 C67 C83 C82 141.6(9) . . . . ?
C68 C67 C83 C84 0.1(10) . . . . ?
C68 C69 C70 C71 -0.3(13) . . . . ?
C68 C69 C70 C85 138.4(9) . . . . ?
C68 C69 C84 C83 0.9(11) . . . . ?
C68 C69 C84 C86 -142.7(8) . . . 2_556 ?
C69 C70 C71 C62 1.2(15) . . . . ?
C69 C70 C71 C72 142.3(9) . . . . ?
C69 C70 C85 C85 -1.0(13) . . . 2_556 ?
C69 C70 C85 C86 -144.0(9) . . . . ?
C70 C69 C84 C83 141.8(9) . . . . ?
C70 C69 C84 C86 -1.7(14) . . . 2_556 ?
C70 C71 C72 C73 -142.5(11) . . . . ?
C70 C71 C72 C86 1.2(13) . . . . ?
C70 C85 C86 C72 0.8(10) . . . . ?
C70 C85 C86 C84 142.7(10) . . . 2_556 ?
C71 C62 C63 C64 -142.0(9) . . . . ?
C71 C62 C63 C74 1.6(15) . . . . ?
C71 C70 C85 C85 142.9(8) . . . 2_556 ?
C71 C70 C85 C86 -0.1(10) . . . . ?
C71 C72 C73 C74 1.2(18) . . . . ?
C71 C72 C73 C82 138.5(11) . . . 2_556 ?
C71 C72 C86 C84 -145.0(10) . . . 2_556 ?
C71 C72 C86 C85 -1.3(12) . . . . ?
C72 C73 C74 C63 -0.4(19) . . . . ?
C72 C73 C74 C75 142.7(11) . . . . ?
C73 C72 C86 C84 -0.6(16) . . . 2_556 ?
C73 C72 C86 C85 143.2(10) . . . . ?
C73 C74 C75 C76 -141.2(12) . . . . ?
C73 C74 C75 C81 -0.5(14) . . . 2_556 ?
C73 C82 C83 C67 -137.8(11) 2_556 . . . ?
C73 C82 C83 C84 0.4(15) 2_556 . . . ?
C74 C63 C64 C60 -143.8(10) . . . . ?
C74 C63 C64 C77 0.1(15) . . . . ?
C74 C75 C76 C77 -3.1(19) . . . . ?
C74 C75 C76 C87 137.1(12) . . . . ?
C75 C76 C77 C64 2.4(16) . . . . ?
C75 C76 C77 C78 142.4(12) . . . . ?
C75 C76 C87 C88 -142.3(11) . . . . ?
C75 C76 C87 C89 -0.7(18) . . . 2_556 ?
C75 C81 C82 C73 -1.1(12) 2_556 . . 2_556 ?
C75 C81 C82 C83 -144.4(10) 2_556 . . . ?
C76 C77 C78 C79 -142.1(9) . . . . ?
C76 C77 C78 C88 0.9(12) . . . . ?
C76 C87 C88 C78 -0.7(13) . . . . ?
C76 C87 C88 C88 142.7(9) . . . 2_556 ?
C77 C76 C87 C88 1.3(14) . . . . ?
C77 C76 C87 C89 142.9(11) . . . 2_556 ?
C77 C78 C79 C65 -0.3(14) . . . . ?
C77 C78 C79 C89 140.1(10) . . . . ?
C77 C78 C88 C87 -0.1(13) . . . . ?
C77 C78 C88 C88 -144.0(9) . . . 2_556 ?
C78 C79 C89 C80 -143.1(9) . . . . ?
C78 C79 C89 C87 -0.4(14) . . . 2_556 ?
C79 C65 C66 C67 -141.7(8) . . . . ?
C79 C65 C66 C80 -0.1(9) . . . . ?
C79 C78 C88 C87 143.7(10) . . . . ?
C79 C78 C88 C88 -0.1(12) . . . 2_556 ?
C80 C66 C67 C68 -138.4(9) . . . . ?
C80 C66 C67 C83 0.4(13) . . . . ?
C80 C81 C82 C73 141.7(11) . . . 2_556 ?
C80 C81 C82 C83 -1.6(16) . . . . ?
C81 C75 C76 C77 -139.6(11) 2_556 . . . ?
C81 C75 C76 C87 0.5(17) 2_556 . . . ?
C81 C80 C89 C79 142.6(10) . . . . ?
C81 C80 C89 C87 0.6(16) . . . 2_556 ?
C81 C82 C83 C67 1.8(14) . . . . ?
C81 C82 C83 C84 140.0(11) . . . . ?
C82 C73 C74 C63 -143.3(11) 2_556 . . . ?
C82 C73 C74 C75 -0.1(13) 2_556 . . . ?
C82 C83 C84 C69 -143.8(10) . . . . ?
C82 C83 C84 C86 -2.8(15) . . . 2_556 ?
C83 C67 C68 C61 -141.3(8) . . . . ?
C83 C67 C68 C69 0.4(9) . . . . ?
C84 C69 C70 C71 -137.6(10) . . . . ?
C84 C69 C70 C85 1.1(13) . . . . ?
C85 C70 C71 C62 -141.8(9) . . . . ?
C85 C70 C71 C72 -0.7(11) . . . . ?
C85 C85 C86 C72 -143.9(8) 2_556 . . . ?
C85 C85 C86 C84 -2.0(13) 2_556 . . 2_556 ?
C86 C72 C73 C74 -139.0(12) . . . . ?
C86 C72 C73 C82 -1.7(17) . . . 2_556 ?
C87 C76 C77 C64 -141.4(10) . . . . ?
C87 C76 C77 C78 -1.4(13) . . . . ?
C88 C78 C79 C65 -139.7(9) . . . . ?
C88 C78 C79 C89 0.7(13) . . . . ?
C89 C80 C81 C75 -0.8(16) . . . 2_556 ?
C89 C80 C81 C82 -138.3(11) . . . . ?
C89 C87 C88 C78 -142.4(10) 2_556 . . . ?
C89 C87 C88 C88 1.0(14) 2_556 . . 2_556 ?
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 -0.279 0.432 -0.185 17671.8 2533.8 ?
2 0.000 0.195 0.500 21.1 0.0 ?
3 0.000 0.805 0.500 21.1 0.0 ?
4 0.500 0.305 0.000 21.1 0.0 ?
5 0.500 0.695 0.000 21.1 0.0 ?
