#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:58:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178453 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/74/4027455.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_4027455
loop_
_publ_author_name
'Edgar Escalante-Sánchez'
'Braulio Rodríguez-Molina'
'Miguel A. Garcia-Garibay'
_publ_contact_author_address
;     
      Chemistry and Biochemistry Department
      University of California Los Angeles
      Charles E. Young Drive East
      Los Angeles, CA 90095
      USA
;
_publ_contact_author_email       mgg@chem.ucla.edu
_publ_contact_author_fax         '310 825 3159'
_publ_contact_author_name        'Miguel A. Garcia-Garibay'
_publ_contact_author_phone       '310 825 3159'
_publ_section_title
;
 Toward Crystalline Molecular Rotors with Linearly Conjugated
 Diethynyl-Phenylene Rotators and Pentiptycene Stators
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7428
_journal_page_last               7434
_journal_paper_doi               10.1021/jo301223q
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C84 H54 O4, 2(C H Cl3), 1.32(C H Cl3)'
_chemical_formula_sum            'C87.32 H57.32 Cl9.96 O4'
_chemical_formula_weight         1523.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.866(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.661(3)
_cell_length_b                   11.8591(15)
_cell_length_c                   16.804(2)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      3.76
_cell_volume                     4364.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53800
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
_exptl_crystal_F_000             1564.5
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1623P)²+1.9868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                8447
_reflns_number_total             10763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo301223q_si_004.cif
_cod_data_source_block           gg2611s-2
_cod_original_cell_volume        4364.8(10)
_cod_database_code               4027455
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2S C 0.13988(14) 0.6306(2) 0.26432(18) 0.0616(8) Uani 1 1 d D . .
H2S H 0.1684 0.6587 0.2322 0.074 Uiso 0.36 1 calc PR A -1
H2SA H 0.1485 0.6608 0.2129 0.074 Uiso 0.32 1 calc PR A -2
H2SB H 0.1524 0.6656 0.2170 0.074 Uiso 0.32 1 calc PR A -3
Cl4 Cl 0.1332(2) 0.4909(3) 0.2531(2) 0.0658(11) Uani 0.36 1 d PDU B -1
Cl5 Cl 0.06670(12) 0.6979(2) 0.22596(19) 0.0734(7) Uani 0.36 1 d PDU B -1
Cl6 Cl 0.16591(18) 0.6787(3) 0.36754(19) 0.0942(10) Uani 0.36 1 d PDU B -1
Cl4A Cl 0.1927(3) 0.5366(6) 0.3113(4) 0.138(3) Uani 0.32 1 d PDU B -2
Cl5A Cl 0.1305(3) 0.7370(5) 0.3291(4) 0.1052(19) Uani 0.32 1 d PDU B -2
Cl6A Cl 0.0639(3) 0.5607(7) 0.2430(5) 0.172(3) Uani 0.32 1 d PDU B -2
Cl4B Cl 0.2096(2) 0.5901(5) 0.3426(4) 0.114(2) Uani 0.32 1 d PDU B -3
Cl5B Cl 0.1001(2) 0.7210(4) 0.2986(4) 0.0893(16) Uani 0.32 1 d PDU B -3
Cl6B Cl 0.1016(4) 0.5055(4) 0.2301(3) 0.109(2) Uani 0.32 1 d PDU B -3
C1S C 0.96269(17) 0.8930(3) 0.1098(2) 0.0418(8) Uani 0.66 1 d PD . .
H1S H 0.9356 0.8686 0.1451 0.050 Uiso 0.48 1 calc PR C 1
H1SA H 0.9354 0.8707 0.1453 0.050 Uiso 0.18 1 calc PR C 2
Cl1 Cl 1.01745(9) 0.98605(16) 0.16691(13) 0.0477(4) Uani 0.48 1 d PDU D 1
Cl2 Cl 0.91852(10) 0.9538(2) 0.02307(13) 0.0664(6) Uani 0.48 1 d PDU D 1
Cl3 Cl 1.00107(11) 0.77174(15) 0.08503(16) 0.0661(5) Uani 0.48 1 d PDU D 1
Cl1A Cl 1.0301(4) 0.9430(10) 0.1724(7) 0.133(5) Uani 0.18 1 d PDU D 2
Cl2A Cl 0.9260(5) 1.0075(8) 0.0425(6) 0.128(4) Uani 0.18 1 d PDU D 2
Cl3A Cl 0.9709(3) 0.7851(5) 0.0543(3) 0.0589(12) Uani 0.18 1 d PDU D 2
O1 O 0.16842(7) 0.48348(13) 0.00668(9) 0.0320(3) Uani 1 1 d . . .
O2 O 0.11062(9) 0.60124(18) 0.05985(11) 0.0494(5) Uani 1 1 d . . .
C1 C 0.45027(9) 0.43298(19) 0.50338(13) 0.0324(4) Uani 1 1 d . . .
H1 H 0.4164 0.3870 0.5058 0.039 Uiso 1 1 calc R . .
C2 C 0.45098(9) 0.48775(17) 0.43014(12) 0.0293(4) Uani 1 1 d . . .
C3 C 0.50140(10) 0.55475(19) 0.42747(13) 0.0322(4) Uani 1 1 d . . .
H3 H 0.5024 0.5921 0.3778 0.039 Uiso 1 1 calc R . .
C4 C 0.40038(10) 0.47790(18) 0.35882(13) 0.0321(4) Uani 1 1 d . . .
C5 C 0.35881(10) 0.47358(18) 0.29842(13) 0.0314(4) Uani 1 1 d . . .
C6 C 0.30988(9) 0.47575(17) 0.22499(12) 0.0288(4) Uani 1 1 d . . .
C7 C 0.27397(9) 0.38064(16) 0.19690(12) 0.0271(4) Uani 1 1 d . . .
C8 C 0.22626(9) 0.38487(16) 0.12547(12) 0.0262(4) Uani 1 1 d . . .
C9 C 0.21419(9) 0.48381(17) 0.08111(12) 0.0273(4) Uani 1 1 d . . .
C10 C 0.24935(10) 0.57907(16) 0.10672(12) 0.0279(4) Uani 1 1 d . . .
C11 C 0.29635(9) 0.57525(16) 0.17874(12) 0.0277(4) Uani 1 1 d . . .
C12 C 0.33029(11) 0.68678(18) 0.19921(13) 0.0333(4) Uani 1 1 d . . .
H12 H 0.3637 0.6838 0.2512 0.040 Uiso 1 1 calc R . .
C13 C 0.28164(11) 0.77449(17) 0.20167(14) 0.0357(5) Uani 1 1 d . . .
C14 C 0.28227(14) 0.8472(2) 0.26655(17) 0.0469(6) Uani 1 1 d U . .
H14 H 0.3149 0.8459 0.3150 0.056 Uiso 1 1 calc R . .
C15 C 0.23374(17) 0.9224(2) 0.2588(2) 0.0568(7) Uani 1 1 d U . .
H15 H 0.2330 0.9722 0.3029 0.068 Uiso 1 1 calc R . .
C16 C 0.18728(16) 0.9251(2) 0.1884(2) 0.0596(8) Uani 1 1 d U . .
H16 H 0.1546 0.9768 0.1842 0.071 Uiso 1 1 calc R . .
C17 C 0.18698(13) 0.8532(2) 0.12259(19) 0.0479(6) Uani 1 1 d U . .
H17 H 0.1546 0.8559 0.0738 0.058 Uiso 1 1 calc R . .
C18 C 0.23461(11) 0.77790(17) 0.12971(15) 0.0362(5) Uani 1 1 d . . .
C19 C 0.24356(11) 0.69425(18) 0.06456(13) 0.0333(4) Uani 1 1 d . . .
H19 H 0.2101 0.6973 0.0125 0.040 Uiso 1 1 calc R . .
C20 C 0.30641(12) 0.71975(18) 0.05154(14) 0.0369(5) Uani 1 1 d . . .
C21 C 0.31872(15) 0.7468(2) -0.02272(17) 0.0485(6) Uani 1 1 d . . .
H21 H 0.2868 0.7505 -0.0719 0.058 Uiso 1 1 calc R . .
C22 C 0.37920(17) 0.7685(3) -0.0238(2) 0.0597(8) Uani 1 1 d . . .
H22 H 0.3885 0.7867 -0.0743 0.072 Uiso 1 1 calc R . .
C23 C 0.42489(16) 0.7640(3) 0.0470(2) 0.0602(8) Uani 1 1 d . . .
H23 H 0.4656 0.7801 0.0452 0.072 Uiso 1 1 calc R . .
C24 C 0.41301(13) 0.7360(2) 0.12228(19) 0.0488(6) Uani 1 1 d . . .
H24 H 0.4452 0.7312 0.1711 0.059 Uiso 1 1 calc R . .
C25 C 0.35306(11) 0.71541(18) 0.12390(14) 0.0363(5) Uani 1 1 d . . .
C26 C 0.28117(10) 0.26486(17) 0.23780(14) 0.0320(4) Uani 1 1 d . . .
H26 H 0.3155 0.2616 0.2888 0.038 Uiso 1 1 calc R . .
C27 C 0.28864(11) 0.18188(18) 0.17182(16) 0.0368(5) Uani 1 1 d . . .
C28 C 0.33584(12) 0.1053(2) 0.1772(2) 0.0474(6) Uani 1 1 d U . .
H28 H 0.3684 0.1008 0.2258 0.057 Uiso 1 1 calc R . .
C29 C 0.33475(15) 0.0346(2) 0.1099(2) 0.0586(8) Uani 1 1 d U . .
H29 H 0.3666 -0.0187 0.1135 0.070 Uiso 1 1 calc R . .
C30 C 0.28844(16) 0.0411(2) 0.0391(2) 0.0554(8) Uani 1 1 d U . .
H30 H 0.2890 -0.0064 -0.0062 0.066 Uiso 1 1 calc R . .
C31 C 0.24072(14) 0.1169(2) 0.03326(18) 0.0457(6) Uani 1 1 d U . .
H31 H 0.2084 0.1208 -0.0155 0.055 Uiso 1 1 calc R . .
C32 C 0.24114(11) 0.18677(17) 0.09998(15) 0.0354(5) Uani 1 1 d . . .
C33 C 0.19243(10) 0.27316(17) 0.10525(13) 0.0299(4) Uani 1 1 d . . .
H33 H 0.1581 0.2765 0.0542 0.036 Uiso 1 1 calc R . .
C34 C 0.17159(10) 0.24284(16) 0.18222(13) 0.0288(4) Uani 1 1 d . . .
C35 C 0.11242(10) 0.22068(18) 0.18569(14) 0.0340(4) Uani 1 1 d . . .
H35 H 0.0799 0.2213 0.1370 0.041 Uiso 1 1 calc R . .
C36 C 0.10125(11) 0.1972(2) 0.26227(15) 0.0395(5) Uani 1 1 d . . .
H36 H 0.0607 0.1823 0.2655 0.047 Uiso 1 1 calc R . .
C37 C 0.14827(12) 0.1956(2) 0.33290(15) 0.0408(5) Uani 1 1 d . . .
H37 H 0.1400 0.1798 0.3844 0.049 Uiso 1 1 calc R . .
C38 C 0.20806(11) 0.21710(19) 0.32914(14) 0.0366(5) Uani 1 1 d . . .
H38 H 0.2405 0.2163 0.3778 0.044 Uiso 1 1 calc R . .
C39 C 0.21946(10) 0.23955(16) 0.25371(13) 0.0299(4) Uani 1 1 d . . .
C40 C 0.11755(11) 0.5462(2) 0.00328(13) 0.0363(5) Uani 1 1 d . . .
C41 C 0.07463(14) 0.5386(3) -0.08080(17) 0.0541(7) Uani 1 1 d . . .
H41A H 0.0586 0.4607 -0.0900 0.065 Uiso 1 1 calc R . .
H41B H 0.0974 0.5547 -0.1226 0.065 Uiso 1 1 calc R . .
C42 C 0.02196(16) 0.6191(3) -0.0923(2) 0.0680(10) Uani 1 1 d . . .
H42A H -0.0031 0.5988 -0.0548 0.102 Uiso 1 1 calc R . .
H42B H -0.0029 0.6151 -0.1493 0.102 Uiso 1 1 calc R . .
H42C H 0.0375 0.6960 -0.0803 0.102 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
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
Cl5B C2S Cl4 131.4(3) .
Cl5B C2S Cl4A 132.5(4) .
Cl4 C2S Cl5A 141.1(3) .
Cl4A C2S Cl5A 112.3(4) .
Cl5B C2S Cl6B 114.3(4) .
Cl5A C2S Cl6B 134.8(4) .
Cl4 C2S Cl6 115.2(3) .
Cl6B C2S Cl6 127.5(3) .
Cl4 C2S Cl5 110.5(2) .
Cl4A C2S Cl5 160.4(3) .
Cl6 C2S Cl5 104.6(2) .
Cl5B C2S Cl4B 112.1(4) .
Cl4 C2S Cl4B 81.8(3) .
Cl6B C2S Cl4B 106.1(4) .
Cl5 C2S Cl4B 155.8(3) .
Cl5B C2S Cl6A 77.8(4) .
Cl4A C2S Cl6A 107.9(4) .
Cl5A C2S Cl6A 101.0(4) .
Cl6 C2S Cl6A 113.0(3) .
Cl4B C2S Cl6A 127.1(3) .
Cl5B C2S H2S 118.3 .
Cl4 C2S H2S 108.8 .
Cl4A C2S H2S 89.6 .
Cl5A C2S H2S 107.5 .
Cl6B C2S H2S 116.2 .
Cl6 C2S H2S 108.8 .
Cl5 C2S H2S 108.8 .
Cl4B C2S H2S 85.3 .
Cl6A C2S H2S 137.6 .
Cl5B C2S H2SA 109.0 .
Cl4 C2S H2SA 106.9 .
Cl4A C2S H2SA 111.7 .
Cl5A C2S H2SA 111.7 .
Cl6B C2S H2SA 102.1 .
Cl6 C2S H2SA 129.7 .
Cl5 C2S H2SA 84.2 .
Cl4B C2S H2SA 112.9 .
Cl6A C2S H2SA 111.7 .
Cl5B C2S H2SB 108.0 .
Cl4 C2S H2SB 111.0 .
Cl4A C2S H2SB 109.6 .
Cl5A C2S H2SB 107.8 .
Cl6B C2S H2SB 108.0 .
Cl6 C2S H2SB 123.5 .
Cl5 C2S H2SB 87.4 .
Cl4B C2S H2SB 108.0 .
Cl6A C2S H2SB 118.0 .
Cl3A C1S Cl2 88.3(3) .
Cl3A C1S Cl1A 114.1(4) .
Cl2 C1S Cl1A 127.8(5) .
Cl3A C1S Cl1 130.0(3) .
Cl2 C1S Cl1 112.4(2) .
Cl2 C1S Cl3 110.9(2) .
Cl1A C1S Cl3 90.6(4) .
Cl1 C1S Cl3 108.4(2) .
Cl3A C1S Cl2A 109.4(4) .
Cl1A C1S Cl2A 108.3(6) .
Cl1 C1S Cl2A 91.0(5) .
Cl3 C1S Cl2A 128.8(4) .
Cl3A C1S H1S 106.9 .
Cl2 C1S H1S 108.3 .
Cl1A C1S H1S 108.7 .
Cl1 C1S H1S 108.3 .
Cl3 C1S H1S 108.3 .
Cl2A C1S H1S 109.4 .
Cl3A C1S H1SA 108.3 .
Cl2 C1S H1SA 107.8 .
Cl1A C1S H1SA 108.3 .
Cl1 C1S H1SA 107.5 .
Cl3 C1S H1SA 109.8 .
Cl2A C1S H1SA 108.3 .
C40 O1 C9 117.36(16) .
C3 C1 C2 120.37(19) 3_666
C3 C1 H1 119.8 3_666
C2 C1 H1 119.8 .
C1 C2 C3 119.08(19) .
C1 C2 C4 120.74(19) .
C3 C2 C4 120.17(19) .
C1 C3 C2 120.55(19) 3_666
C1 C3 H3 119.7 3_666
C2 C3 H3 119.7 .
C5 C4 C2 177.5(2) .
C4 C5 C6 176.3(2) .
C7 C6 C11 117.73(18) .
C7 C6 C5 122.05(18) .
C11 C6 C5 120.21(18) .
C8 C7 C6 121.08(17) .
C8 C7 C26 112.93(17) .
C6 C7 C26 125.99(18) .
C9 C8 C7 119.87(18) .
C9 C8 C33 126.87(18) .
C7 C8 C33 113.26(17) .
C8 C9 C10 120.48(18) .
C8 C9 O1 118.51(17) .
C10 C9 O1 120.86(17) .
C9 C10 C11 119.60(17) .
C9 C10 C19 127.62(18) .
C11 C10 C19 112.78(18) .
C10 C11 C6 121.22(18) .
C10 C11 C12 113.39(17) .
C6 C11 C12 125.38(18) .
C25 C12 C13 105.79(18) .
C25 C12 C11 105.36(17) .
C13 C12 C11 105.77(18) .
C25 C12 H12 113.1 .
C13 C12 H12 113.1 .
C11 C12 H12 113.1 .
C14 C13 C18 121.0(2) .
C14 C13 C12 125.7(2) .
C18 C13 C12 113.21(19) .
C13 C14 C15 118.4(3) .
C13 C14 H14 120.8 .
C15 C14 H14 120.8 .
C16 C15 C14 120.6(3) .
C16 C15 H15 119.7 .
C14 C15 H15 119.7 .
C15 C16 C17 121.2(3) .
C15 C16 H16 119.4 .
C17 C16 H16 119.4 .
C18 C17 C16 118.8(3) .
C18 C17 H17 120.6 .
C16 C17 H17 120.6 .
C17 C18 C13 120.1(2) .
C17 C18 C19 127.0(2) .
C13 C18 C19 112.99(19) .
C20 C19 C10 105.74(18) .
C20 C19 C18 105.92(18) .
C10 C19 C18 105.03(16) .
C20 C19 H19 113.1 .
C10 C19 H19 113.1 .
C18 C19 H19 113.1 .
C21 C20 C25 120.8(2) .
C21 C20 C19 125.9(2) .
C25 C20 C19 113.26(19) .
C20 C21 C22 118.6(3) .
C20 C21 H21 120.7 .
C22 C21 H21 120.7 .
C23 C22 C21 120.6(3) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C22 C23 C24 121.3(3) .
C22 C23 H23 119.4 .
C24 C23 H23 119.4 .
C25 C24 C23 118.4(3) .
C25 C24 H24 120.8 .
C23 C24 H24 120.8 .
C24 C25 C20 120.3(2) .
C24 C25 C12 126.7(2) .
C20 C25 C12 113.0(2) .
C39 C26 C27 106.24(17) .
C39 C26 C7 105.08(16) .
C27 C26 C7 105.81(17) .
C39 C26 H26 113.0 .
C27 C26 H26 113.0 .
C7 C26 H26 113.0 .
C28 C27 C32 119.6(2) .
C28 C27 C26 127.0(2) .
C32 C27 C26 113.38(18) .
C27 C28 C29 119.0(3) .
C27 C28 H28 120.5 .
C29 C28 H28 120.5 .
C30 C29 C28 121.1(2) .
C30 C29 H29 119.4 .
C28 C29 H29 119.4 .
C29 C30 C31 120.4(3) .
C29 C30 H30 119.8 .
C31 C30 H30 119.8 .
C30 C31 C32 118.9(3) .
C30 C31 H31 120.6 .
C32 C31 H31 120.6 .
C31 C32 C27 121.0(2) .
C31 C32 C33 126.2(2) .
C27 C32 C33 112.73(19) .
C8 C33 C32 105.47(17) .
C8 C33 C34 105.21(16) .
C32 C33 C34 106.04(17) .
C8 C33 H33 113.1 .
C32 C33 H33 113.1 .
C34 C33 H33 113.1 .
C35 C34 C39 120.39(19) .
C35 C34 C33 126.43(19) .
C39 C34 C33 113.18(18) .
C34 C35 C36 118.8(2) .
C34 C35 H35 120.6 .
C36 C35 H35 120.6 .
C37 C36 C35 120.8(2) .
C37 C36 H36 119.6 .
C35 C36 H36 119.6 .
C36 C37 C38 120.3(2) .
C36 C37 H37 119.9 .
C38 C37 H37 119.9 .
C39 C38 C37 119.2(2) .
C39 C38 H38 120.4 .
C37 C38 H38 120.4 .
C38 C39 C34 120.5(2) .
C38 C39 C26 126.6(2) .
C34 C39 C26 112.93(18) .
O2 C40 O1 123.2(2) .
O2 C40 C41 126.6(2) .
O1 C40 C41 110.14(19) .
C40 C41 C42 112.6(2) .
C40 C41 H41A 109.1 .
C42 C41 H41A 109.1 .
C40 C41 H41B 109.1 .
C42 C41 H41B 109.1 .
H41A C41 H41B 107.8 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2S Cl5B 1.599(5) .
C2S Cl4 1.670(4) .
C2S Cl4A 1.678(5) .
C2S Cl5A 1.715(6) .
C2S Cl6B 1.741(5) .
C2S Cl6 1.777(4) .
C2S Cl5 1.804(4) .
C2S Cl4B 1.842(6) .
C2S Cl6A 1.861(6) .
C2S H2S 1.0000 .
C2S H2SA 1.0000 .
C2S H2SB 1.0000 .
C1S Cl3A 1.623(6) .
C1S Cl2 1.702(4) .
C1S Cl1A 1.722(9) .
C1S Cl1 1.751(4) .
C1S Cl3 1.785(4) .
C1S Cl2A 1.825(8) .
C1S H1S 1.0000 .
C1S H1SA 1.0000 .
O1 C40 1.361(3) .
O1 C9 1.405(2) .
O2 C40 1.196(3) .
C1 C3 1.385(3) 3_666
C1 C2 1.395(3) .
C1 H1 0.9500 .
C2 C3 1.402(3) .
C2 C4 1.435(3) .
C3 C1 1.385(3) 3_666
C3 H3 0.9500 .
C4 C5 1.195(3) .
C5 C6 1.432(3) .
C6 C7 1.400(3) .
C6 C11 1.403(3) .
C7 C8 1.395(3) .
C7 C26 1.525(3) .
C8 C9 1.379(3) .
C8 C33 1.525(3) .
C9 C10 1.386(3) .
C10 C11 1.393(3) .
C10 C19 1.529(3) .
C11 C12 1.524(3) .
C12 C25 1.523(3) .
C12 C13 1.524(3) .
C12 H12 1.0000 .
C13 C14 1.388(3) .
C13 C18 1.392(3) .
C14 C15 1.396(4) .
C14 H14 0.9500 .
C15 C16 1.368(5) .
C15 H15 0.9500 .
C16 C17 1.395(4) .
C16 H16 0.9500 .
C17 C18 1.382(3) .
C17 H17 0.9500 .
C18 C19 1.529(3) .
C19 C20 1.526(3) .
C19 H19 1.0000 .
C20 C21 1.384(3) .
C20 C25 1.393(3) .
C21 C22 1.399(4) .
C21 H21 0.9500 .
C22 C23 1.363(5) .
C22 H22 0.9500 .
C23 C24 1.399(4) .
C23 H23 0.9500 .
C24 C25 1.387(4) .
C24 H24 0.9500 .
C26 C39 1.519(3) .
C26 C27 1.524(3) .
C26 H26 1.0000 .
C27 C28 1.388(3) .
C27 C32 1.397(3) .
C28 C29 1.402(4) .
C28 H28 0.9500 .
C29 C30 1.372(5) .
C29 H29 0.9500 .
C30 C31 1.389(4) .
C30 H30 0.9500 .
C31 C32 1.393(3) .
C31 H31 0.9500 .
C32 C33 1.525(3) .
C33 C34 1.529(3) .
C33 H33 1.0000 .
C34 C35 1.382(3) .
C34 C39 1.397(3) .
C35 C36 1.402(3) .
C35 H35 0.9500 .
C36 C37 1.377(4) .
C36 H36 0.9500 .
C37 C38 1.396(3) .
C37 H37 0.9500 .
C38 C39 1.383(3) .
C38 H38 0.9500 .
C40 C41 1.498(3) .
C41 C42 1.502(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
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_4
C3 C1 C2 C3 0.3(3) 3_666 .
C3 C1 C2 C4 -178.3(2) 3_666 .
C1 C2 C3 C1 -0.3(3) . 3_666
C4 C2 C3 C1 178.4(2) . 3_666
C11 C6 C7 C8 -0.2(3) . .
C5 C6 C7 C8 179.57(19) . .
C11 C6 C7 C26 179.84(19) . .
C5 C6 C7 C26 -0.4(3) . .
C6 C7 C8 C9 0.4(3) . .
C26 C7 C8 C9 -179.59(18) . .
C6 C7 C8 C33 -179.77(18) . .
C26 C7 C8 C33 0.2(2) . .
C7 C8 C9 C10 0.3(3) . .
C33 C8 C9 C10 -179.41(19) . .
C7 C8 C9 O1 175.98(17) . .
C33 C8 C9 O1 -3.8(3) . .
C40 O1 C9 C8 113.9(2) . .
C40 O1 C9 C10 -70.5(3) . .
C8 C9 C10 C11 -1.4(3) . .
O1 C9 C10 C11 -176.88(17) . .
C8 C9 C10 C19 178.51(19) . .
O1 C9 C10 C19 3.0(3) . .
C9 C10 C11 C6 1.6(3) . .
C19 C10 C11 C6 -178.27(19) . .
C9 C10 C11 C12 -179.31(19) . .
C19 C10 C11 C12 0.8(2) . .
C7 C6 C11 C10 -0.8(3) . .
C5 C6 C11 C10 179.40(19) . .
C7 C6 C11 C12 -179.80(19) . .
C5 C6 C11 C12 0.4(3) . .
C10 C11 C12 C25 -56.5(2) . .
C6 C11 C12 C25 122.5(2) . .
C10 C11 C12 C13 55.2(2) . .
C6 C11 C12 C13 -125.7(2) . .
C25 C12 C13 C14 -122.4(2) . .
C11 C12 C13 C14 126.2(2) . .
C25 C12 C13 C18 56.5(2) . .
C11 C12 C13 C18 -55.0(2) . .
C18 C13 C14 C15 1.5(3) . .
C12 C13 C14 C15 -179.7(2) . .
C13 C14 C15 C16 -1.0(4) . .
C14 C15 C16 C17 0.0(4) . .
C15 C16 C17 C18 0.4(4) . .
C16 C17 C18 C13 0.2(3) . .
C16 C17 C18 C19 -178.6(2) . .
C14 C13 C18 C17 -1.2(3) . .
C12 C13 C18 C17 179.9(2) . .
C14 C13 C18 C19 177.8(2) . .
C12 C13 C18 C19 -1.1(2) . .
C9 C10 C19 C20 -124.8(2) . .
C11 C10 C19 C20 55.1(2) . .
C9 C10 C19 C18 123.5(2) . .
C11 C10 C19 C18 -56.7(2) . .
C17 C18 C19 C20 124.2(2) . .
C13 C18 C19 C20 -54.7(2) . .
C17 C18 C19 C10 -124.2(2) . .
C13 C18 C19 C10 56.9(2) . .
C10 C19 C20 C21 125.5(2) . .
C18 C19 C20 C21 -123.4(2) . .
C10 C19 C20 C25 -55.5(2) . .
C18 C19 C20 C25 55.6(2) . .
C25 C20 C21 C22 0.7(4) . .
C19 C20 C21 C22 179.6(2) . .
C20 C21 C22 C23 -0.5(4) . .
C21 C22 C23 C24 0.9(5) . .
C22 C23 C24 C25 -1.5(4) . .
C23 C24 C25 C20 1.7(4) . .
C23 C24 C25 C12 -178.4(2) . .
C21 C20 C25 C24 -1.3(3) . .
C19 C20 C25 C24 179.6(2) . .
C21 C20 C25 C12 178.8(2) . .
C19 C20 C25 C12 -0.3(3) . .
C13 C12 C25 C24 124.5(3) . .
C11 C12 C25 C24 -123.8(2) . .
C13 C12 C25 C20 -55.6(2) . .
C11 C12 C25 C20 56.1(2) . .
C8 C7 C26 C39 -56.7(2) . .
C6 C7 C26 C39 123.3(2) . .
C8 C7 C26 C27 55.4(2) . .
C6 C7 C26 C27 -124.6(2) . .
C39 C26 C27 C28 -123.1(2) . .
C7 C26 C27 C28 125.5(2) . .
C39 C26 C27 C32 56.2(2) . .
C7 C26 C27 C32 -55.2(2) . .
C32 C27 C28 C29 0.2(3) . .
C26 C27 C28 C29 179.5(2) . .
C27 C28 C29 C30 0.8(4) . .
C28 C29 C30 C31 -1.3(4) . .
C29 C30 C31 C32 0.8(4) . .
C30 C31 C32 C27 0.2(3) . .
C30 C31 C32 C33 -178.9(2) . .
C28 C27 C32 C31 -0.7(3) . .
C26 C27 C32 C31 179.9(2) . .
C28 C27 C32 C33 178.52(19) . .
C26 C27 C32 C33 -0.9(2) . .
C9 C8 C33 C32 123.5(2) . .
C7 C8 C33 C32 -56.2(2) . .
C9 C8 C33 C34 -124.6(2) . .
C7 C8 C33 C34 55.6(2) . .
C31 C32 C33 C8 -124.3(2) . .
C27 C32 C33 C8 56.5(2) . .
C31 C32 C33 C34 124.4(2) . .
C27 C32 C33 C34 -54.8(2) . .
C8 C33 C34 C35 124.3(2) . .
C32 C33 C34 C35 -124.2(2) . .
C8 C33 C34 C39 -55.2(2) . .
C32 C33 C34 C39 56.2(2) . .
C39 C34 C35 C36 1.3(3) . .
C33 C34 C35 C36 -178.2(2) . .
C34 C35 C36 C37 -0.4(3) . .
C35 C36 C37 C38 -0.2(4) . .
C36 C37 C38 C39 -0.2(3) . .
C37 C38 C39 C34 1.2(3) . .
C37 C38 C39 C26 179.9(2) . .
C35 C34 C39 C38 -1.8(3) . .
C33 C34 C39 C38 177.84(19) . .
C35 C34 C39 C26 179.38(18) . .
C33 C34 C39 C26 -1.0(2) . .
C27 C26 C39 C38 126.4(2) . .
C7 C26 C39 C38 -121.7(2) . .
C27 C26 C39 C34 -54.8(2) . .
C7 C26 C39 C34 57.1(2) . .
C9 O1 C40 O2 0.6(3) . .
C9 O1 C40 C41 178.5(2) . .
O2 C40 C41 C42 6.2(5) . .
O1 C40 C41 C42 -171.6(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 -0.091 0.289 834.6 -1.6
