#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:08:39 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/17/7131716.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_7131716
loop_
_publ_author_name
'Nishiuchi, Tomohiko'
'Uchida, Kazuyuki'
'Kubo, Takashi'
_publ_section_title
;
 Synthesis and structural evaluation of closed-shell folded and open-shell
 twisted hexabenzo[5.6.7]quinarene.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7379
_journal_page_last               7382
_journal_paper_doi               10.1039/d3cc02157b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         '2(Cl6 Sb), C H2 Cl2, C42 H26'
_chemical_formula_sum            'C43 H28 Cl14 Sb2'
_chemical_formula_weight         1284.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-14 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6573(2)
_cell_length_b                   34.0386(6)
_cell_length_c                   14.0166(2)
_cell_measurement_reflns_used    30035
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      29.8670
_cell_measurement_theta_min      1.5760
_cell_volume                     5036.34(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  67.00   0.50    3.94    --   -7.01  57.00  60.00  192
  2  ω    -11.00  86.00   0.50    3.94    --   12.17  57.00 150.00  194
  3  ω    -11.00  66.00   0.50    3.94    --   12.17  57.00  60.00  154
  4  ω    -29.00  67.00   0.50    3.94    --   -7.01  57.00 120.00  192
  5  ω    -11.00  52.00   0.50    3.94    --   12.17 -99.00   0.00  126
  6  ω     19.00  67.00   0.50    3.94    --   12.17-128.00  59.00   96
  7  ω    -11.00  52.00   0.50    3.94    --   12.17 -99.00 -30.00  126
  8  ω     26.00  76.00   0.50    3.94    --   12.17-142.00-111.00  100
  9  ω    -17.00  55.50   0.50    3.94    --   12.17  77.00-150.00  145
 10  ω    -84.00  16.00   0.50    3.94    --   -7.01 -37.00 -60.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189361000
_diffrn_orient_matrix_UB_12      0.0024151000
_diffrn_orient_matrix_UB_13      0.0462179000
_diffrn_orient_matrix_UB_21      0.0013996000
_diffrn_orient_matrix_UB_22      -0.0206646000
_diffrn_orient_matrix_UB_23      0.0065515000
_diffrn_orient_matrix_UB_31      0.0644626000
_diffrn_orient_matrix_UB_32      0.0011680000
_diffrn_orient_matrix_UB_33      0.0207485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            111156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.735
_diffrn_reflns_theta_min         1.893
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         13835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0456
_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)+(0.0522P)²+6.9110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9880
_reflns_number_total             13835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02157b2.cif
_cod_data_source_block           xtn201212
_cod_depositor_comments
'Adding full bibliography for 7131716--7131717.cif.'
_cod_database_code               7131716
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H26 Cl12 Sb2'
_chemical_oxdiff_usercomment     567_dication
_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   0.964
_shelx_estimated_absorpt_t_min   0.607
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Cl12)=Sof(Cl11)=Sof(Cl13)=Sof(Cl14)=1-FVAR(1)
 Sof(Cl16)=Sof(Cl17)=Sof(Cl15)=Sof(Cl18)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C41(H41), C23(H23), C38(H38), C36(H36), C25(H25), C35(H35),
 C24(H24), C16(H16), C40(H40), C19(H19), C30(H30), C3(H3), C31(H31), C39(H39),
 C18(H18), C9(H9), C12(H12), C33(H33), C32(H32), C17(H17), C6(H6), C11(H11),
 C5(H5), C4(H4), C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.861
_oxdiff_exptl_absorpt_empirical_full_min 0.513
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Sb1 Sb 0.47330(2) 0.38415(2) 0.20432(2) 0.03083(8) Uani 1 1 d . . . . .
Cl3 Cl 0.65019(9) 0.35460(3) 0.14567(7) 0.03233(19) Uani 1 1 d . . . . .
Cl10 Cl 0.02538(9) 0.20356(3) 0.26674(7) 0.0361(2) Uani 1 1 d . . . . .
Cl7 Cl 0.37744(9) 0.32199(3) 0.21256(8) 0.0391(2) Uani 1 1 d . . . . .
Cl8 Cl 0.57910(10) 0.37774(3) 0.36326(7) 0.0398(2) Uani 1 1 d . . . . .
Cl5 Cl 0.56591(10) 0.44706(3) 0.19726(8) 0.0414(2) Uani 1 1 d . . . . .
Cl9 Cl 0.43330(9) 0.15454(3) 0.23413(8) 0.0433(2) Uani 1 1 d . . . . .
Cl6 Cl 0.37593(11) 0.39056(3) 0.04222(8) 0.0458(3) Uani 1 1 d . . . . .
Cl4 Cl 0.29447(10) 0.41355(3) 0.25901(9) 0.0460(3) Uani 1 1 d . . . . .
Cl16 Cl 0.1346(3) 0.12837(10) 0.1483(2) 0.0338(5) Uani 0.814(15) 1 d . . P A 1
Cl17 Cl 0.22060(19) 0.13951(8) 0.38599(18) 0.0381(7) Uani 0.814(15) 1 d . . P A
1
Cl15 Cl 0.2364(3) 0.21857(11) 0.1116(3) 0.0451(7) Uani 0.814(15) 1 d . . P A 1
Cl18 Cl 0.3253(3) 0.23046(9) 0.3484(2) 0.0434(7) Uani 0.814(15) 1 d . . P A 1
Cl2 Cl 0.8790(3) 0.05011(7) 0.2840(2) 0.1314(9) Uani 1 1 d . . . . .
Cl1 Cl 0.7200(2) 0.11731(9) 0.2841(2) 0.1440(11) Uani 1 1 d . . . . .
C22 C -0.0223(3) 0.34278(10) 0.2342(2) 0.0223(7) Uani 1 1 d . . . . .
C21 C -0.0375(3) 0.34302(10) 0.3323(2) 0.0227(7) Uani 1 1 d . . . . .
C28 C -0.0104(3) 0.30646(10) 0.3934(2) 0.0233(7) Uani 1 1 d . . . . .
C20 C -0.0713(3) 0.37788(11) 0.3784(3) 0.0269(7) Uani 1 1 d . . . . .
C27 C -0.0373(3) 0.37883(10) 0.1797(2) 0.0227(7) Uani 1 1 d . . . . .
C42 C -0.1132(3) 0.27965(10) 0.3921(2) 0.0246(7) Uani 1 1 d . . . . .
C26 C -0.0118(3) 0.37767(11) 0.0831(3) 0.0273(7) Uani 1 1 d . . . . .
H26 H -0.017086 0.401237 0.046499 0.033 Uiso 1 1 calc R U . . .
C41 C -0.2298(3) 0.29065(11) 0.3358(3) 0.0297(8) Uani 1 1 d . . . . .
H41 H -0.236213 0.315851 0.306417 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0131(3) 0.30814(11) 0.1888(3) 0.0266(7) Uani 1 1 d . . . . .
H23 H 0.023402 0.284381 0.224553 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1151(3) 0.30454(11) 0.4422(2) 0.0263(7) Uani 1 1 d . . . . .
C14 C -0.0657(3) 0.41445(10) 0.2260(2) 0.0240(7) Uani 1 1 d . . . . .
C15 C -0.0862(3) 0.41388(10) 0.3246(3) 0.0271(7) Uani 1 1 d . . . . .
C2 C -0.1458(4) 0.46283(11) 0.0895(3) 0.0317(8) Uani 1 1 d . . . . .
C34 C 0.1660(4) 0.27566(12) 0.5122(3) 0.0324(8) Uani 1 1 d . . . . .
C38 C -0.2192(4) 0.21767(11) 0.4224(3) 0.0330(8) Uani 1 1 d . . . . .
H38 H -0.216701 0.192477 0.451808 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0111(4) 0.22617(11) 0.5043(3) 0.0336(8) Uani 1 1 d . . . . .
H36 H -0.027232 0.200893 0.528677 0.040 Uiso 1 1 calc R U . . .
C25 C 0.0204(4) 0.34337(12) 0.0413(3) 0.0327(8) Uani 1 1 d . . . . .
H25 H 0.034254 0.343396 -0.024208 0.039 Uiso 1 1 calc R U . . .
C7 C -0.1208(4) 0.50342(11) 0.0709(3) 0.0351(9) Uani 1 1 d . . . . .
C35 C 0.1053(4) 0.24125(12) 0.5375(3) 0.0375(9) Uani 1 1 d . . . . .
H35 H 0.153612 0.225908 0.585887 0.045 Uiso 1 1 calc R U . . .
C1 C -0.0683(3) 0.45154(11) 0.1769(3) 0.0279(7) Uani 1 1 d . . . . .
C24 C 0.0330(4) 0.30819(11) 0.0942(3) 0.0316(8) Uani 1 1 d . . . . .
H24 H 0.055195 0.284556 0.064537 0.038 Uiso 1 1 calc R U . . .
C16 C -0.1267(4) 0.44752(11) 0.3715(3) 0.0361(9) Uani 1 1 d . . . . .
H16 H -0.142234 0.471285 0.336294 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0186(4) 0.51688(12) 0.1446(3) 0.0353(9) Uani 1 1 d . . . . .
C13 C 0.0101(4) 0.48516(11) 0.2103(3) 0.0321(8) Uani 1 1 d . . . . .
C40 C -0.3326(4) 0.26631(13) 0.3227(3) 0.0383(9) Uani 1 1 d . . . . .
H40 H -0.408467 0.274718 0.284601 0.046 Uiso 1 1 calc R U . . .
C19 C -0.0910(4) 0.37802(12) 0.4766(3) 0.0344(9) Uani 1 1 d . . . . .
H19 H -0.081348 0.354290 0.512555 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2004(4) 0.33506(13) 0.4235(3) 0.0380(9) Uani 1 1 d . . . . .
H30 H 0.170963 0.354624 0.377481 0.046 Uiso 1 1 calc R U . . .
C3 C -0.2426(4) 0.44291(13) 0.0334(3) 0.0373(9) Uani 1 1 d . . . . .
H3 H -0.260107 0.416201 0.046145 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3214(4) 0.33749(15) 0.4682(3) 0.0487(11) Uani 1 1 d . . . . .
H31 H 0.374130 0.358397 0.452785 0.058 Uiso 1 1 calc R U . . .
C39 C -0.3266(4) 0.22908(12) 0.3651(3) 0.0381(9) Uani 1 1 d . . . . .
H39 H -0.397170 0.211819 0.353980 0.046 Uiso 1 1 calc R U . . .
C18 C -0.1232(4) 0.41142(13) 0.5199(3) 0.0423(10) Uani 1 1 d . . . . .
H18 H -0.132006 0.411251 0.586480 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0489(5) 0.55113(12) 0.1570(3) 0.0444(11) Uani 1 1 d . . . . .
H9 H 0.026169 0.573185 0.116766 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1091(4) 0.48756(12) 0.2846(3) 0.0359(9) Uani 1 1 d . . . . .
H12 H 0.127321 0.466390 0.328477 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2919(4) 0.28016(15) 0.5586(3) 0.0479(11) Uani 1 1 d . . . . .
H33 H 0.323940 0.261900 0.607170 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3687(5) 0.30981(17) 0.5360(4) 0.0549(13) Uani 1 1 d . . . . .
H32 H 0.453850 0.311429 0.566445 0.066 Uiso 1 1 calc R U . . .
C17 C -0.1437(5) 0.44647(12) 0.4662(3) 0.0441(11) Uani 1 1 d . . . . .
H17 H -0.169636 0.469548 0.496224 0.053 Uiso 1 1 calc R U . . .
C6 C -0.1915(4) 0.52263(14) -0.0036(3) 0.0432(10) Uani 1 1 d . . . . .
H6 H -0.175034 0.549356 -0.016867 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1822(5) 0.52198(13) 0.2940(3) 0.0451(10) Uani 1 1 d . . . . .
H11 H 0.252077 0.524026 0.343711 0.054 Uiso 1 1 calc R U . . .
C5 C -0.2872(4) 0.50241(15) -0.0589(3) 0.0481(11) Uani 1 1 d . . . . .
H5 H -0.336682 0.515859 -0.110263 0.058 Uiso 1 1 calc R U . . .
C4 C -0.3146(4) 0.46321(15) -0.0430(3) 0.0469(11) Uani 1 1 d . . . . .
H4 H -0.380994 0.450270 -0.083122 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1528(5) 0.55295(14) 0.2308(3) 0.0495(12) Uani 1 1 d . . . . .
H10 H 0.203824 0.575936 0.237375 0.059 Uiso 1 1 calc R U . . .
C43 C 0.8715(7) 0.1009(2) 0.2802(7) 0.097(2) Uani 1 1 d . . . . .
H43A H 0.928515 0.111833 0.335530 0.116 Uiso 1 1 calc R U . . .
H43B H 0.900999 0.110333 0.220333 0.116 Uiso 1 1 calc R U . . .
Cl12 Cl 0.1392(18) 0.1216(6) 0.181(2) 0.063(4) Uani 0.186(15) 1 d . . P A 2
Cl11 Cl 0.203(2) 0.2061(7) 0.0861(15) 0.062(4) Uani 0.186(15) 1 d . . P A 2
Cl13 Cl 0.244(3) 0.1554(10) 0.4024(12) 0.111(7) Uani 0.186(15) 1 d . . P A 2
Cl14 Cl 0.3045(14) 0.2414(7) 0.308(3) 0.089(7) Uani 0.186(15) 1 d . . P A 2
Sb2 Sb 0.22961(2) 0.17979(2) 0.24908(2) 0.02654(7) Uani 1 1 d . . . . .
C37 C -0.1114(3) 0.24208(11) 0.4396(2) 0.0259(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
Cl7 Sb1 Cl3 90.39(3) . . ?
Cl7 Sb1 Cl8 91.42(4) . . ?
Cl7 Sb1 Cl5 178.85(4) . . ?
Cl7 Sb1 Cl6 89.66(4) . . ?
Cl7 Sb1 Cl4 89.42(4) . . ?
Cl8 Sb1 Cl3 89.35(3) . . ?
Cl8 Sb1 Cl5 88.58(4) . . ?
Cl8 Sb1 Cl6 177.46(4) . . ?
Cl8 Sb1 Cl4 91.99(4) . . ?
Cl5 Sb1 Cl3 90.76(3) . . ?
Cl5 Sb1 Cl6 90.38(4) . . ?
Cl5 Sb1 Cl4 89.43(4) . . ?
Cl6 Sb1 Cl3 88.34(4) . . ?
Cl4 Sb1 Cl3 178.65(4) . . ?
Cl4 Sb1 Cl6 90.32(4) . . ?
C21 C22 C27 119.5(3) . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 C27 119.2(3) . . ?
C22 C21 C28 120.6(3) . . ?
C22 C21 C20 121.3(3) . . ?
C20 C21 C28 118.0(3) . . ?
C42 C28 C21 115.6(3) . . ?
C29 C28 C21 113.9(3) . . ?
C29 C28 C42 130.5(3) . . ?
C21 C20 C15 119.4(3) . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 C15 119.0(3) . . ?
C26 C27 C22 117.4(3) . . ?
C26 C27 C14 122.6(3) . . ?
C14 C27 C22 119.8(3) . . ?
C28 C42 C41 116.7(3) . . ?
C28 C42 C37 127.0(3) . . ?
C41 C42 C37 116.3(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C42 C41 H41 118.8 . . ?
C40 C41 C42 122.4(3) . . ?
C40 C41 H41 118.8 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C28 C29 C34 127.0(3) . . ?
C28 C29 C30 117.4(3) . . ?
C30 C29 C34 115.6(3) . . ?
C27 C14 C15 119.9(3) . . ?
C27 C14 C1 121.3(3) . . ?
C15 C14 C1 118.7(3) . . ?
C14 C15 C20 119.9(3) . . ?
C16 C15 C20 117.7(3) . . ?
C16 C15 C14 122.3(3) . . ?
C1 C2 C7 108.3(4) . . ?
C3 C2 C7 120.6(4) . . ?
C3 C2 C1 130.6(4) . . ?
C35 C34 C29 126.6(3) . . ?
C35 C34 C33 114.4(4) . . ?
C33 C34 C29 118.9(4) . . ?
C39 C38 H38 119.0 . . ?
C39 C38 C37 122.1(4) . . ?
C37 C38 H38 119.0 . . ?
C35 C36 H36 114.8 . . ?
C35 C36 C37 130.4(4) . . ?
C37 C36 H36 114.8 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C2 C7 C8 108.1(3) . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 C8 131.7(4) . . ?
C34 C35 H35 114.5 . . ?
C36 C35 C34 131.0(4) . . ?
C36 C35 H35 114.5 . . ?
C14 C1 C13 124.3(3) . . ?
C2 C1 C14 128.1(3) . . ?
C2 C1 C13 107.6(3) . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C13 C8 C7 106.9(3) . . ?
C9 C8 C7 133.0(4) . . ?
C9 C8 C13 120.1(4) . . ?
C8 C13 C1 109.0(3) . . ?
C12 C13 C1 129.4(4) . . ?
C12 C13 C8 121.1(4) . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.3(4) . . ?
C39 C40 H40 119.9 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.3(4) . . ?
C31 C30 H30 118.4 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.5(4) . . ?
C11 C12 H12 120.7 . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 H33 118.9 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C5 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C6 C5 H5 118.5 . . ?
C6 C5 C4 123.0(4) . . ?
C4 C5 H5 118.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
Cl2 C43 H43A 109.4 . . ?
Cl2 C43 H43B 109.4 . . ?
Cl1 C43 Cl2 111.4(5) . . ?
Cl1 C43 H43A 109.4 . . ?
Cl1 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
Cl10 Sb2 Cl9 178.46(4) . . ?
Cl10 Sb2 Cl16 89.50(8) . . ?
Cl10 Sb2 Cl17 88.44(6) . . ?
Cl10 Sb2 Cl11 89.0(4) . . ?
Cl9 Sb2 Cl16 90.05(8) . . ?
Cl9 Sb2 Cl17 90.08(6) . . ?
Cl9 Sb2 Cl11 92.3(4) . . ?
Cl17 Sb2 Cl16 89.64(7) . . ?
Cl15 Sb2 Cl10 91.50(8) . . ?
Cl15 Sb2 Cl9 89.97(8) . . ?
Cl15 Sb2 Cl16 89.14(9) . . ?
Cl15 Sb2 Cl17 178.78(9) . . ?
Cl15 Sb2 Cl18 90.78(9) . . ?
Cl18 Sb2 Cl10 91.01(8) . . ?
Cl18 Sb2 Cl9 89.44(8) . . ?
Cl18 Sb2 Cl16 179.48(12) . . ?
Cl18 Sb2 Cl17 90.44(7) . . ?
Cl12 Sb2 Cl10 89.9(4) . . ?
Cl12 Sb2 Cl9 89.3(4) . . ?
Cl12 Sb2 Cl11 86.8(4) . . ?
Cl12 Sb2 Cl14 174.5(5) . . ?
Cl13 Sb2 Cl10 88.2(5) . . ?
Cl13 Sb2 Cl9 90.5(5) . . ?
Cl13 Sb2 Cl12 92.5(6) . . ?
Cl13 Sb2 Cl11 177.1(6) . . ?
Cl13 Sb2 Cl14 91.0(6) . . ?
Cl14 Sb2 Cl10 86.0(3) . . ?
Cl14 Sb2 Cl9 94.8(3) . . ?
Cl14 Sb2 Cl11 89.5(6) . . ?
C38 C37 C42 119.0(3) . . ?
C38 C37 C36 114.2(3) . . ?
C36 C37 C42 126.7(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
Sb1 Cl3 2.3806(9) . ?
Sb1 Cl7 2.3593(10) . ?
Sb1 Cl8 2.3645(10) . ?
Sb1 Cl5 2.3658(10) . ?
Sb1 Cl6 2.3745(11) . ?
Sb1 Cl4 2.3713(10) . ?
Cl10 Sb2 2.3667(9) . ?
Cl9 Sb2 2.3706(10) . ?
Cl16 Sb2 2.385(3) . ?
Cl17 Sb2 2.3711(19) . ?
Cl15 Sb2 2.345(3) . ?
Cl18 Sb2 2.358(2) . ?
Cl2 C43 1.730(8) . ?
Cl1 C43 1.716(7) . ?
C22 C21 1.407(5) . ?
C22 C27 1.442(5) . ?
C22 C23 1.416(5) . ?
C21 C28 1.516(5) . ?
C21 C20 1.421(5) . ?
C28 C42 1.424(5) . ?
C28 C29 1.418(5) . ?
C20 C15 1.436(5) . ?
C20 C19 1.421(5) . ?
C27 C26 1.417(5) . ?
C27 C14 1.427(5) . ?
C42 C41 1.428(5) . ?
C42 C37 1.441(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.371(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.365(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(5) . ?
C29 C34 1.441(5) . ?
C29 C30 1.428(5) . ?
C14 C15 1.429(5) . ?
C14 C1 1.437(5) . ?
C15 C16 1.416(5) . ?
C2 C7 1.438(5) . ?
C2 C1 1.432(5) . ?
C2 C3 1.386(6) . ?
C34 C35 1.407(6) . ?
C34 C33 1.417(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(6) . ?
C38 C37 1.411(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.363(6) . ?
C36 C37 1.412(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.405(5) . ?
C7 C8 1.467(6) . ?
C7 C6 1.367(6) . ?
C35 H35 0.9500 . ?
C1 C13 1.456(5) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C8 C13 1.425(5) . ?
C8 C9 1.368(6) . ?
C13 C12 1.380(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.355(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.356(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(7) . ?
C39 H39 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.412(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.403(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.364(7) . ?
C32 H32 0.9500 . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.377(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(7) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Cl12 Sb2 2.345(17) . ?
Cl11 Sb2 2.434(15) . ?
Cl13 Sb2 2.289(15) . ?
Cl14 Sb2 2.353(14) . ?
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
C22 C21 C28 C42 -86.7(4) . . . . ?
C22 C21 C28 C29 92.7(4) . . . . ?
C22 C21 C20 C15 -2.0(5) . . . . ?
C22 C21 C20 C19 177.8(3) . . . . ?
C22 C27 C26 C25 2.9(5) . . . . ?
C22 C27 C14 C15 -3.6(5) . . . . ?
C22 C27 C14 C1 173.5(3) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C21 C22 C27 C26 175.4(3) . . . . ?
C21 C22 C27 C14 0.9(5) . . . . ?
C21 C22 C23 C24 -177.3(3) . . . . ?
C21 C28 C42 C41 -1.5(4) . . . . ?
C21 C28 C42 C37 176.9(3) . . . . ?
C21 C28 C29 C34 173.7(3) . . . . ?
C21 C28 C29 C30 -3.8(5) . . . . ?
C21 C20 C15 C14 -0.8(5) . . . . ?
C21 C20 C15 C16 176.6(3) . . . . ?
C21 C20 C19 C18 -179.9(4) . . . . ?
C28 C21 C20 C15 174.3(3) . . . . ?
C28 C21 C20 C19 -5.8(5) . . . . ?
C28 C42 C41 C40 175.0(4) . . . . ?
C28 C42 C37 C38 -173.7(3) . . . . ?
C28 C42 C37 C36 6.6(6) . . . . ?
C28 C29 C34 C35 7.9(6) . . . . ?
C28 C29 C34 C33 -175.5(4) . . . . ?
C28 C29 C30 C31 177.4(4) . . . . ?
C20 C21 C28 C42 96.9(4) . . . . ?
C20 C21 C28 C29 -83.6(4) . . . . ?
C20 C15 C16 C17 3.8(6) . . . . ?
C20 C19 C18 C17 3.0(7) . . . . ?
C27 C22 C21 C28 -174.3(3) . . . . ?
C27 C22 C21 C20 2.0(5) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
C27 C26 C25 C24 -2.0(6) . . . . ?
C27 C14 C15 C20 3.5(5) . . . . ?
C27 C14 C15 C16 -173.7(3) . . . . ?
C27 C14 C1 C2 58.8(5) . . . . ?
C27 C14 C1 C13 -121.9(4) . . . . ?
C42 C28 C29 C34 -7.0(6) . . . . ?
C42 C28 C29 C30 175.5(4) . . . . ?
C42 C41 C40 C39 0.1(6) . . . . ?
C26 C27 C14 C15 -177.8(3) . . . . ?
C26 C27 C14 C1 -0.8(5) . . . . ?
C26 C25 C24 C23 -0.1(6) . . . . ?
C41 C42 C37 C38 4.6(5) . . . . ?
C41 C42 C37 C36 -175.0(3) . . . . ?
C41 C40 C39 C38 2.3(6) . . . . ?
C23 C22 C21 C28 2.8(5) . . . . ?
C23 C22 C21 C20 179.0(3) . . . . ?
C23 C22 C27 C26 -1.8(5) . . . . ?
C23 C22 C27 C14 -176.3(3) . . . . ?
C29 C28 C42 C41 179.2(3) . . . . ?
C29 C28 C42 C37 -2.5(6) . . . . ?
C29 C34 C35 C36 0.7(7) . . . . ?
C29 C34 C33 C32 -3.3(7) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C14 C27 C26 C25 177.3(3) . . . . ?
C14 C15 C16 C17 -178.9(4) . . . . ?
C14 C1 C13 C8 -179.3(3) . . . . ?
C14 C1 C13 C12 8.6(6) . . . . ?
C15 C20 C19 C18 -0.1(6) . . . . ?
C15 C14 C1 C2 -124.1(4) . . . . ?
C15 C14 C1 C13 55.2(5) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
C2 C7 C8 C13 -4.1(4) . . . . ?
C2 C7 C8 C9 173.8(4) . . . . ?
C2 C7 C6 C5 0.7(6) . . . . ?
C2 C1 C13 C8 0.1(4) . . . . ?
C2 C1 C13 C12 -172.0(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C34 C29 C30 C31 -0.4(6) . . . . ?
C34 C33 C32 C31 2.6(8) . . . . ?
C7 C2 C1 C14 176.7(3) . . . . ?
C7 C2 C1 C13 -2.7(4) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C7 C8 C13 C1 2.5(4) . . . . ?
C7 C8 C13 C12 175.3(3) . . . . ?
C7 C8 C9 C10 -172.6(4) . . . . ?
C7 C6 C5 C4 -0.5(7) . . . . ?
C35 C34 C33 C32 173.7(5) . . . . ?
C35 C36 C37 C42 -0.1(7) . . . . ?
C35 C36 C37 C38 -179.8(4) . . . . ?
C1 C14 C15 C20 -173.6(3) . . . . ?
C1 C14 C15 C16 9.2(5) . . . . ?
C1 C2 C7 C8 4.2(4) . . . . ?
C1 C2 C7 C6 -173.7(4) . . . . ?
C1 C2 C3 C4 171.8(4) . . . . ?
C1 C13 C12 C11 170.8(4) . . . . ?
C8 C7 C6 C5 -176.6(4) . . . . ?
C8 C13 C12 C11 -0.5(6) . . . . ?
C8 C9 C10 C11 -4.2(7) . . . . ?
C13 C8 C9 C10 5.1(6) . . . . ?
C13 C12 C11 C10 1.4(6) . . . . ?
C19 C20 C15 C14 179.4(3) . . . . ?
C19 C20 C15 C16 -3.2(5) . . . . ?
C19 C18 C17 C16 -2.5(7) . . . . ?
C30 C29 C34 C35 -174.5(4) . . . . ?
C30 C29 C34 C33 2.1(6) . . . . ?
C30 C31 C32 C33 -0.8(8) . . . . ?
C3 C2 C7 C8 176.9(4) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C3 C2 C1 C14 5.0(7) . . . . ?
C3 C2 C1 C13 -174.4(4) . . . . ?
C39 C38 C37 C42 -2.5(6) . . . . ?
C39 C38 C37 C36 177.2(4) . . . . ?
C9 C8 C13 C1 -175.8(4) . . . . ?
C9 C8 C13 C12 -2.9(6) . . . . ?
C12 C11 C10 C9 0.9(7) . . . . ?
C33 C34 C35 C36 -176.0(5) . . . . ?
C6 C7 C8 C13 173.4(4) . . . . ?
C6 C7 C8 C9 -8.6(8) . . . . ?
C6 C5 C4 C3 0.5(7) . . . . ?
C37 C42 C41 C40 -3.6(5) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C37 C36 C35 C34 -5.9(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 239.8 56.7 ?
2 0.500 0.500 0.500 239.8 56.7 ?
