#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:50:03 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572194.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_1572194
loop_
_publ_author_name
'Delano, 4th, Francis'
'Benner, Florian'
'Jang, Seoyun'
'Greer, Samuel M.'
'Demir, Selvan'
_publ_section_title
;
 Construction of intermolecular σ-hole interactions in rare earth
 metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13389
_journal_page_last               13404
_journal_paper_doi               10.1039/d4sc03786c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H30 I4 N Y, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 I4 N Y'
_chemical_formula_weight         1013.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.465(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.30610(10)
_cell_length_b                   14.2414(2)
_cell_length_c                   21.2495(4)
_cell_measurement_reflns_used    10856
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      79.4960
_cell_measurement_theta_min      3.7570
_cell_volume                     3056.63(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -33.00   0.50    0.46    --  -91.75  52.00 -11.00   50
  2  ω    -61.00 -16.00   0.50    0.11    --  -47.33 125.00 120.00   90
  3  ω    -60.00  25.00   0.50    0.11    --  -47.33  52.00 -11.00  170
  4  ω    -52.00 -22.00   0.50    0.46    --  -91.75  45.00 -60.00   60
  5  ω   -119.00 -35.00   0.50    0.11    --  -47.33 -52.00-156.00  168
  6  ω   -143.00-117.00   0.50    0.46    --  -91.75 -52.00-156.00   52
  7  ω   -157.00-112.00   0.50    0.46    --  -91.75 -77.00 -30.00   90
  8  ω     46.00  92.00   0.50    0.46    --  113.25 -77.00 150.00   92
  9  ω     46.00  93.00   0.50    0.46    --  113.25 -77.00  90.00   94
 10  ω     42.00  92.00   0.50    0.46    --  113.25 -77.00 120.00  100
 11  ω     43.00  72.00   0.50    0.46    --  113.25 -77.00 -90.00   58
 12  ω     42.00  67.00   0.50    0.46    --  113.25 -77.00-150.00   50
 13  ω     43.00  82.00   0.50    0.46    --  113.25 -77.00-180.00   78
 14  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00 -90.00   50
 15  ω     52.00  77.00   0.50    0.46    --  113.25 -77.00 -60.00   50
 16  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00   0.00   50
 17  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00  60.00   50
 18  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00  90.00   50
 19  ω     42.00  69.00   0.50    0.46    --  113.25 -61.00 -60.00   54
 20  ω      7.00  44.00   0.50    0.11    --   47.33 -52.00-156.00   74
 21  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00-180.00   50
 22  ω     79.00 104.00   0.50    0.46    --  113.25 -94.00-180.00   50
 23  ω     47.00  84.00   0.50    0.46    --  113.25 -94.00-120.00   74
 24  ω     62.00  89.00   0.50    0.11    --   47.33-125.00  60.00   54
 25  ω    121.00 148.00   0.50    0.46    --  113.25  77.00 -90.00   54
 26  ω    151.00 176.50   0.50    0.46    --  113.25  77.00 -90.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17339
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.276
_diffrn_reflns_theta_min         3.760
_exptl_absorpt_coefficient_mu    36.121
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.382
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5186
_reflns_number_total             5979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03786c2.cif
_cod_data_source_block           Cpstar2YTIP
_cod_depositor_comments
'Adding full bibliography for 1572175--1572199.cif.'
_cod_database_code               1572194
_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   0.220
_shelx_estimated_absorpt_t_min   0.052
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl3A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl3A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl2A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I1 I 0.47466(4) 0.38833(3) 0.71640(2) 0.03081(16) Uani 1 1 d . . . . .
I4 I 0.18023(4) 0.06017(3) 0.79751(2) 0.03332(16) Uani 1 1 d . . . . .
I3 I 0.51767(5) 0.06623(3) 0.91851(2) 0.03343(16) Uani 1 1 d . . . . .
I2 I 0.70869(5) 0.28393(3) 0.86858(3) 0.04030(17) Uani 1 1 d . . . . .
Y1 Y 0.19432(6) 0.28683(4) 0.66043(3) 0.02652(17) Uani 1 1 d . . . . .
Cl1 Cl 0.3877(2) 0.36885(16) 0.91991(11) 0.0464(5) Uani 1 1 d . . . . .
Cl3A Cl 0.3043(14) 0.5567(8) 0.9447(5) 0.049(2) Uani 0.5 1 d . U P A 1
N1 N 0.3238(6) 0.2278(4) 0.7569(3) 0.0309(13) Uani 1 1 d . . . . .
C5 C 0.3333(7) 0.1568(5) 0.8008(4) 0.0313(14) Uani 1 1 d . . . . .
C17 C 0.1129(7) 0.4304(5) 0.7212(4) 0.0301(14) Uani 1 1 d . . . . .
C9 C 0.1186(7) 0.2010(5) 0.5492(4) 0.0311(14) Uani 1 1 d . . . . .
C10 C 0.1733(8) 0.1294(5) 0.5936(4) 0.0322(15) Uani 1 1 d . . . . .
C16 C 0.0423(7) 0.3514(5) 0.7376(4) 0.0317(15) Uani 1 1 d . . . . .
C19 C -0.0286(8) 0.3815(5) 0.6297(4) 0.0340(15) Uani 1 1 d . . . . .
C4 C 0.4527(7) 0.1577(5) 0.8433(4) 0.0306(14) Uani 1 1 d . . . . .
C6 C 0.3119(8) 0.1456(5) 0.6132(4) 0.0343(15) Uani 1 1 d . . . . .
C8 C 0.2250(7) 0.2612(5) 0.5407(4) 0.0312(14) Uani 1 1 d . . . . .
C7 C 0.3439(7) 0.2271(5) 0.5789(4) 0.0314(14) Uani 1 1 d . . . . .
C12 C 0.4808(7) 0.2597(6) 0.5757(4) 0.0372(16) Uani 1 1 d . . . . .
H12A H 0.481790 0.328338 0.572766 0.056 Uiso 1 1 calc R U . . .
H12B H 0.507434 0.232485 0.537871 0.056 Uiso 1 1 calc R U . . .
H12C H 0.542755 0.239518 0.614541 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4402(7) 0.2740(5) 0.7732(4) 0.0314(15) Uani 1 1 d . . . . .
C11 C 0.4094(8) 0.0823(6) 0.6556(4) 0.0382(17) Uani 1 1 d . . . . .
H11A H 0.478806 0.120531 0.681885 0.057 Uiso 1 1 calc R U . . .
H11B H 0.449507 0.039471 0.628796 0.057 Uiso 1 1 calc R U . . .
H11C H 0.363441 0.045919 0.683582 0.057 Uiso 1 1 calc R U . . .
C14 C -0.0161(8) 0.1975(6) 0.5072(4) 0.0382(17) Uani 1 1 d . . . . .
H14A H -0.079647 0.173086 0.531890 0.057 Uiso 1 1 calc R U . . .
H14B H -0.014365 0.156223 0.470499 0.057 Uiso 1 1 calc R U . . .
H14C H -0.042708 0.260813 0.491785 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5252(7) 0.2343(5) 0.8259(4) 0.0301(14) Uani 1 1 d . . . . .
C20 C -0.0458(7) 0.3215(6) 0.6809(4) 0.0349(16) Uani 1 1 d . . . . .
C21 C 0.0473(9) 0.3158(6) 0.8039(4) 0.0418(18) Uani 1 1 d . . . . .
H21A H -0.001680 0.256537 0.801958 0.063 Uiso 1 1 calc R U . . .
H21B H 0.007209 0.362099 0.828286 0.063 Uiso 1 1 calc R U . . .
H21C H 0.139685 0.305297 0.825011 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2153(9) 0.3405(6) 0.4930(5) 0.0407(18) Uani 1 1 d . . . . .
H13A H 0.125794 0.367052 0.485548 0.061 Uiso 1 1 calc R U . . .
H13B H 0.233917 0.316675 0.452490 0.061 Uiso 1 1 calc R U . . .
H13C H 0.279756 0.389277 0.510102 0.061 Uiso 1 1 calc R U . . .
C15 C 0.0972(9) 0.0454(6) 0.6100(5) 0.0420(18) Uani 1 1 d . . . . .
H15A H 0.151901 0.010282 0.645228 0.063 Uiso 1 1 calc R U . . .
H15B H 0.074032 0.004680 0.572240 0.063 Uiso 1 1 calc R U . . .
H15C H 0.016081 0.066575 0.623154 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2001(8) 0.4912(6) 0.7710(5) 0.0399(18) Uani 1 1 d . . . . .
H22A H 0.265247 0.451686 0.798905 0.060 Uiso 1 1 calc R U . . .
H22B H 0.145283 0.523679 0.796947 0.060 Uiso 1 1 calc R U . . .
H22C H 0.246231 0.537612 0.749387 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0707(8) 0.4490(5) 0.6543(4) 0.0329(15) Uani 1 1 d . . . . .
C25 C -0.1484(8) 0.2469(6) 0.6775(5) 0.045(2) Uani 1 1 d . . . . .
H25A H -0.172401 0.223258 0.633355 0.068 Uiso 1 1 calc R U . . .
H25B H -0.227091 0.273009 0.690407 0.068 Uiso 1 1 calc R U . . .
H25C H -0.113215 0.195229 0.706348 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1129(9) 0.5311(6) 0.6183(5) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.198008 0.555088 0.641698 0.068 Uiso 1 1 calc R U . . .
H23B H 0.046019 0.580799 0.614569 0.068 Uiso 1 1 calc R U . . .
H23C H 0.121931 0.510709 0.575376 0.068 Uiso 1 1 calc R U . . .
C24 C -0.1198(9) 0.3919(7) 0.5649(5) 0.047(2) Uani 1 1 d . . . . .
H24A H -0.067078 0.402189 0.531908 0.070 Uiso 1 1 calc R U . . .
H24B H -0.178846 0.445556 0.565906 0.070 Uiso 1 1 calc R U . . .
H24C H -0.172627 0.334604 0.554946 0.070 Uiso 1 1 calc R U . . .
C26 C 0.2895(19) 0.4402(8) 0.9587(8) 0.085(5) Uani 1 1 d . . . . .
H26C H 0.195611 0.421730 0.944321 0.102 Uiso 0.5 1 calc R U P A 1
H26D H 0.313873 0.428746 1.005490 0.102 Uiso 0.5 1 calc R U P A 1
H26A H 0.196170 0.430403 0.936965 0.102 Uiso 0.5 1 calc R U P A -1
H26B H 0.298111 0.416310 1.003070 0.102 Uiso 0.5 1 calc R U P A -1
Cl2A Cl 0.3155(18) 0.5546(10) 0.9634(10) 0.104(6) Uani 0.5 1 d . U P A -1
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'
I I -0.3257 6.8362 '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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0828
2 -2 -1 0.0619
-1 -1 1 0.0901
0 0 1 0.0222
0 0 -1 0.0338
2 2 1 0.0515
-2 -2 1 0.0897
1 -1 -2 0.0471
-1 1 -2 0.0555
1 1 -2 0.0426
-2 -2 -1 0.0816
-1 1 2 0.0789
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 I1 Y1 67.9(2) . . ?
N1 Y1 I1 62.11(14) . . ?
N1 Y1 C17 91.7(2) . . ?
N1 Y1 C9 128.8(2) . . ?
N1 Y1 C10 97.8(2) . . ?
N1 Y1 C16 83.6(2) . . ?
N1 Y1 C19 135.3(2) . . ?
N1 Y1 C6 80.6(2) . . ?
N1 Y1 C8 128.9(2) . . ?
N1 Y1 C7 98.6(2) . . ?
N1 Y1 C20 108.0(2) . . ?
N1 Y1 C18 122.6(2) . . ?
C17 Y1 I1 79.74(15) . . ?
C17 Y1 C16 31.1(2) . . ?
C17 Y1 C6 170.8(2) . . ?
C17 Y1 C8 133.3(2) . . ?
C17 Y1 C7 147.4(2) . . ?
C17 Y1 C20 51.4(2) . . ?
C9 Y1 I1 128.27(17) . . ?
C9 Y1 C17 136.9(2) . . ?
C9 Y1 C10 31.4(2) . . ?
C9 Y1 C16 127.6(2) . . ?
C9 Y1 C6 52.0(2) . . ?
C9 Y1 C8 31.4(2) . . ?
C9 Y1 C7 51.6(2) . . ?
C9 Y1 C20 96.6(2) . . ?
C10 Y1 I1 123.26(17) . . ?
C10 Y1 C17 156.9(2) . . ?
C10 Y1 C16 129.2(2) . . ?
C10 Y1 C6 31.3(2) . . ?
C10 Y1 C8 51.6(2) . . ?
C10 Y1 C7 51.5(2) . . ?
C10 Y1 C20 105.5(2) . . ?
C16 Y1 I1 102.25(16) . . ?
C16 Y1 C8 147.2(2) . . ?
C16 Y1 C7 177.6(2) . . ?
C19 Y1 I1 122.26(18) . . ?
C19 Y1 C17 51.6(2) . . ?
C19 Y1 C9 85.8(2) . . ?
C19 Y1 C10 109.1(2) . . ?
C19 Y1 C16 51.8(2) . . ?
C19 Y1 C6 137.5(3) . . ?
C19 Y1 C8 95.6(2) . . ?
C19 Y1 C7 126.1(2) . . ?
C19 Y1 C20 31.3(3) . . ?
C6 Y1 I1 92.08(18) . . ?
C6 Y1 C16 150.5(2) . . ?
C6 Y1 C8 51.7(2) . . ?
C6 Y1 C7 31.4(2) . . ?
C8 Y1 I1 98.41(16) . . ?
C8 Y1 C7 30.8(2) . . ?
C7 Y1 I1 78.07(16) . . ?
C20 Y1 I1 130.72(17) . . ?
C20 Y1 C16 31.2(2) . . ?
C20 Y1 C6 135.9(2) . . ?
C20 Y1 C8 118.6(2) . . ?
C20 Y1 C7 147.6(2) . . ?
C18 Y1 I1 90.82(18) . . ?
C18 Y1 C17 31.4(3) . . ?
C18 Y1 C9 108.0(3) . . ?
C18 Y1 C10 137.1(3) . . ?
C18 Y1 C16 52.0(2) . . ?
C18 Y1 C19 31.5(2) . . ?
C18 Y1 C6 154.5(3) . . ?
C18 Y1 C8 102.9(2) . . ?
C18 Y1 C7 125.7(2) . . ?
C18 Y1 C20 51.9(2) . . ?
C5 N1 Y1 143.7(5) . . ?
C2 N1 Y1 111.6(5) . . ?
C2 N1 C5 104.2(6) . . ?
N1 C5 I4 120.9(5) . . ?
N1 C5 C4 112.1(6) . . ?
C4 C5 I4 127.0(6) . . ?
C16 C17 Y1 74.6(4) . . ?
C16 C17 C22 122.9(7) . . ?
C16 C17 C18 108.7(7) . . ?
C22 C17 Y1 125.5(5) . . ?
C18 C17 Y1 73.7(4) . . ?
C18 C17 C22 127.6(7) . . ?
C10 C9 Y1 74.4(4) . . ?
C10 C9 C8 107.4(6) . . ?
C10 C9 C14 124.6(7) . . ?
C8 C9 Y1 74.8(4) . . ?
C8 C9 C14 126.1(7) . . ?
C14 C9 Y1 128.7(5) . . ?
C9 C10 Y1 74.2(4) . . ?
C9 C10 C15 124.3(7) . . ?
C6 C10 Y1 74.7(4) . . ?
C6 C10 C9 108.5(6) . . ?
C6 C10 C15 126.8(7) . . ?
C15 C10 Y1 122.7(5) . . ?
C17 C16 Y1 74.3(4) . . ?
C17 C16 C20 107.6(7) . . ?
C17 C16 C21 125.3(7) . . ?
C20 C16 Y1 74.3(4) . . ?
C20 C16 C21 126.6(7) . . ?
C21 C16 Y1 123.7(5) . . ?
C20 C19 Y1 74.8(4) . . ?
C20 C19 C18 108.3(7) . . ?
C20 C19 C24 127.3(8) . . ?
C18 C19 Y1 74.1(4) . . ?
C18 C19 C24 122.6(8) . . ?
C24 C19 Y1 129.1(6) . . ?
C5 C4 I3 127.8(6) . . ?
C5 C4 C3 106.6(6) . . ?
C3 C4 I3 125.6(5) . . ?
C10 C6 Y1 74.1(4) . . ?
C10 C6 C7 107.4(7) . . ?
C10 C6 C11 126.0(7) . . ?
C7 C6 Y1 75.4(4) . . ?
C7 C6 C11 126.2(7) . . ?
C11 C6 Y1 121.9(5) . . ?
C9 C8 Y1 73.8(4) . . ?
C9 C8 C13 125.7(7) . . ?
C7 C8 Y1 75.6(5) . . ?
C7 C8 C9 108.7(7) . . ?
C7 C8 C13 125.2(7) . . ?
C13 C8 Y1 122.5(5) . . ?
C6 C7 Y1 73.1(4) . . ?
C6 C7 C12 125.7(7) . . ?
C8 C7 Y1 73.6(5) . . ?
C8 C7 C6 107.9(7) . . ?
C8 C7 C12 125.7(7) . . ?
C12 C7 Y1 126.7(5) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C2 I1 118.3(6) . . ?
N1 C2 C3 113.0(7) . . ?
C3 C2 I1 128.6(6) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C3 I2 129.7(6) . . ?
C2 C3 I2 126.2(5) . . ?
C2 C3 C4 104.0(6) . . ?
C16 C20 Y1 74.5(4) . . ?
C16 C20 C19 108.2(7) . . ?
C16 C20 C25 125.7(8) . . ?
C19 C20 Y1 73.9(4) . . ?
C19 C20 C25 125.8(8) . . ?
C25 C20 Y1 122.5(5) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 Y1 74.9(4) . . ?
C17 C18 C23 126.0(8) . . ?
C19 C18 Y1 74.4(4) . . ?
C19 C18 C17 107.2(7) . . ?
C19 C18 C23 126.5(8) . . ?
C23 C18 Y1 121.4(5) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl1 C26 H26C 108.8 . . ?
Cl1 C26 H26D 108.8 . . ?
Cl1 C26 H26A 107.3 . . ?
Cl1 C26 H26B 107.3 . . ?
Cl3A C26 Cl1 113.8(8) . . ?
Cl3A C26 H26C 108.8 . . ?
Cl3A C26 H26D 108.8 . . ?
Cl3A C26 H26A 99.7 . . ?
Cl3A C26 H26B 120.5 . . ?
H26C C26 H26D 107.7 . . ?
H26C C26 H26A 11.6 . . ?
H26C C26 H26B 95.7 . . ?
H26D C26 H26A 118.3 . . ?
H26D C26 H26B 13.9 . . ?
H26A C26 H26B 106.9 . . ?
Cl2A C26 Cl1 119.9(10) . . ?
Cl2A C26 Cl3A 13.3(10) . . ?
Cl2A C26 H26C 114.7 . . ?
Cl2A C26 H26D 95.5 . . ?
Cl2A C26 H26A 107.3 . . ?
Cl2A C26 H26B 107.3 . . ?
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
I1 Y1 3.2382(7) . ?
I1 C2 2.099(8) . ?
I4 C5 2.084(7) . ?
I3 C4 2.067(8) . ?
I2 C3 2.054(7) . ?
Y1 N1 2.367(7) . ?
Y1 C17 2.643(7) . ?
Y1 C9 2.637(7) . ?
Y1 C10 2.639(7) . ?
Y1 C16 2.647(7) . ?
Y1 C19 2.632(7) . ?
Y1 C6 2.646(7) . ?
Y1 C8 2.651(8) . ?
Y1 C7 2.677(8) . ?
Y1 C20 2.643(7) . ?
Y1 C18 2.628(7) . ?
Cl1 C26 1.751(11) . ?
Cl3A C26 1.698(16) . ?
N1 C5 1.366(9) . ?
N1 C2 1.352(10) . ?
C5 C4 1.373(10) . ?
C17 C16 1.420(10) . ?
C17 C22 1.517(10) . ?
C17 C18 1.427(12) . ?
C9 C10 1.428(10) . ?
C9 C8 1.430(11) . ?
C9 C14 1.495(10) . ?
C10 C6 1.424(11) . ?
C10 C15 1.509(11) . ?
C16 C20 1.421(11) . ?
C16 C21 1.488(12) . ?
C19 C20 1.423(12) . ?
C19 C18 1.426(11) . ?
C19 C24 1.512(12) . ?
C4 C3 1.413(10) . ?
C6 C7 1.443(11) . ?
C6 C11 1.508(10) . ?
C8 C7 1.414(10) . ?
C8 C13 1.507(11) . ?
C7 C12 1.500(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 C3 1.396(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 C25 1.491(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 C23 1.507(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl2A 1.652(19) . ?
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
I1 C2 C3 I2 5.1(10) . . . . ?
I1 C2 C3 C4 -177.6(5) . . . . ?
I4 C5 C4 I3 -1.6(10) . . . . ?
I4 C5 C4 C3 178.4(6) . . . . ?
I3 C4 C3 I2 -2.7(10) . . . . ?
I3 C4 C3 C2 -179.8(5) . . . . ?
Y1 N1 C5 I4 -8.3(12) . . . . ?
Y1 N1 C5 C4 170.0(6) . . . . ?
Y1 N1 C2 I1 4.1(7) . . . . ?
Y1 N1 C2 C3 -173.3(5) . . . . ?
Y1 C17 C16 C20 -67.4(5) . . . . ?
Y1 C17 C16 C21 120.5(7) . . . . ?
Y1 C17 C18 C19 68.0(5) . . . . ?
Y1 C17 C18 C23 -118.1(8) . . . . ?
Y1 C9 C10 C6 -67.4(5) . . . . ?
Y1 C9 C10 C15 119.2(8) . . . . ?
Y1 C9 C8 C7 68.2(5) . . . . ?
Y1 C9 C8 C13 -118.7(8) . . . . ?
Y1 C10 C6 C7 -68.7(5) . . . . ?
Y1 C10 C6 C11 118.2(8) . . . . ?
Y1 C16 C20 C19 -66.8(5) . . . . ?
Y1 C16 C20 C25 119.1(8) . . . . ?
Y1 C19 C20 C16 67.2(5) . . . . ?
Y1 C19 C20 C25 -118.7(8) . . . . ?
Y1 C19 C18 C17 -68.3(5) . . . . ?
Y1 C19 C18 C23 117.8(8) . . . . ?
Y1 C6 C7 C8 -65.9(6) . . . . ?
Y1 C6 C7 C12 123.5(7) . . . . ?
Y1 C8 C7 C6 65.6(5) . . . . ?
Y1 C8 C7 C12 -123.8(7) . . . . ?
N1 C5 C4 I3 -179.8(5) . . . . ?
N1 C5 C4 C3 0.1(9) . . . . ?
N1 C2 C3 I2 -177.8(5) . . . . ?
N1 C2 C3 C4 -0.6(9) . . . . ?
C5 N1 C2 I1 178.0(5) . . . . ?
C5 N1 C2 C3 0.7(9) . . . . ?
C5 C4 C3 I2 177.4(6) . . . . ?
C5 C4 C3 C2 0.3(8) . . . . ?
C17 C16 C20 Y1 67.4(5) . . . . ?
C17 C16 C20 C19 0.6(8) . . . . ?
C17 C16 C20 C25 -173.5(7) . . . . ?
C9 C10 C6 Y1 67.1(5) . . . . ?
C9 C10 C6 C7 -1.6(9) . . . . ?
C9 C10 C6 C11 -174.7(7) . . . . ?
C9 C8 C7 Y1 -67.0(5) . . . . ?
C9 C8 C7 C6 -1.4(9) . . . . ?
C9 C8 C7 C12 169.2(7) . . . . ?
C10 C9 C8 Y1 -67.8(5) . . . . ?
C10 C9 C8 C7 0.4(9) . . . . ?
C10 C9 C8 C13 173.5(8) . . . . ?
C10 C6 C7 Y1 67.8(5) . . . . ?
C10 C6 C7 C8 1.9(9) . . . . ?
C10 C6 C7 C12 -168.8(7) . . . . ?
C16 C17 C18 Y1 -66.9(5) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C16 C17 C18 C23 175.0(7) . . . . ?
C8 C9 C10 Y1 68.1(5) . . . . ?
C8 C9 C10 C6 0.7(9) . . . . ?
C8 C9 C10 C15 -172.7(7) . . . . ?
C2 N1 C5 I4 -178.9(5) . . . . ?
C2 N1 C5 C4 -0.5(9) . . . . ?
C11 C6 C7 Y1 -119.1(8) . . . . ?
C11 C6 C7 C8 175.0(8) . . . . ?
C11 C6 C7 C12 4.4(13) . . . . ?
C14 C9 C10 Y1 -126.5(8) . . . . ?
C14 C9 C10 C6 166.1(7) . . . . ?
C14 C9 C10 C15 -7.3(12) . . . . ?
C14 C9 C8 Y1 127.1(8) . . . . ?
C14 C9 C8 C7 -164.7(7) . . . . ?
C14 C9 C8 C13 8.4(13) . . . . ?
C20 C19 C18 Y1 67.6(5) . . . . ?
C20 C19 C18 C17 -0.7(9) . . . . ?
C20 C19 C18 C23 -174.6(7) . . . . ?
C21 C16 C20 Y1 -120.6(7) . . . . ?
C21 C16 C20 C19 172.6(7) . . . . ?
C21 C16 C20 C25 -1.4(12) . . . . ?
C13 C8 C7 Y1 119.9(8) . . . . ?
C13 C8 C7 C6 -174.5(8) . . . . ?
C13 C8 C7 C12 -3.9(13) . . . . ?
C15 C10 C6 Y1 -119.6(8) . . . . ?
C15 C10 C6 C7 171.7(8) . . . . ?
C15 C10 C6 C11 -1.5(13) . . . . ?
C22 C17 C16 Y1 -122.6(7) . . . . ?
C22 C17 C16 C20 170.0(7) . . . . ?
C22 C17 C16 C21 -2.2(11) . . . . ?
C22 C17 C18 Y1 122.6(7) . . . . ?
C22 C17 C18 C19 -169.4(7) . . . . ?
C22 C17 C18 C23 4.6(13) . . . . ?
C18 C17 C16 Y1 66.4(5) . . . . ?
C18 C17 C16 C20 -1.0(8) . . . . ?
C18 C17 C16 C21 -173.2(7) . . . . ?
C18 C19 C20 Y1 -67.2(5) . . . . ?
C18 C19 C20 C16 0.0(8) . . . . ?
C18 C19 C20 C25 174.1(7) . . . . ?
C24 C19 C20 Y1 127.9(8) . . . . ?
C24 C19 C20 C16 -164.9(8) . . . . ?
C24 C19 C20 C25 9.2(13) . . . . ?
C24 C19 C18 Y1 -126.6(8) . . . . ?
C24 C19 C18 C17 165.1(7) . . . . ?
C24 C19 C18 C23 -8.8(13) . . . . ?
