#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:03:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178833 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/87/4108767.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_4108767
loop_
_publ_author_name
'Robert S. Walters'
'Christina M. Kraml'
'Neal Byrne'
'Douglas M. Ho'
'Qian Qin'
'Frederick J. Coughlin'
'Stefan Bernhard'
'Robert A. Pascal'
_publ_contact_author_address
;
Princeton University
Department of Chemistry
Princeton, NJ   08544-1009
USA
;
_publ_contact_author_email       rpascal@princeton.edu
_publ_contact_author_fax         '(609) 258 6746'
_publ_contact_author_name        'Professor Robert A. Pascal, Jr.'
_publ_contact_author_phone       '(609) 258 5417'
_publ_section_title
;
 Configurationally Stable Longitudinally Twisted Polycyclic Aromatic
 Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16435
_journal_page_last               16441
_journal_paper_doi               10.1021/ja806958x
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'chemical synthesis'
_chemical_formula_iupac          'C60 H37 N . 2(C2 H4 Cl2)'
_chemical_formula_moiety         'C60 H37 N, 2(C2 H4 Cl2)'
_chemical_formula_structural     '(C60 H37 N) 2(C2 H4 Cl2)'
_chemical_formula_sum            'C64 H45 Cl4 N'
_chemical_formula_weight         969.81
_chemical_name_systematic
; 
 9,10,19,21-Tetraphenyldiphenanthro[9,10-b:9,10-h]carbazole 
 Bis(1,2-dichloroethane) Solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'July 8, 2008'
_audit_creation_method
;
 SHELXL and manual editing
;
_audit_update_record
;
 July 8, 2008   carbf.cif         Initial CIF created by RAP.

 July 8, 2008   Sent to CheckCIF  See carbf_checkcif.pdf for alerts 
                                  that were generated. Comments on these
                                  alerts are given below.

 Aug 27, 2008   Updates by DMH    Bis(1,2-dichloroethane) above and in
                                      _chemical_name_systematic
                                  _chemical_formula_etc
                                  _symmetry_space_group_etc
                                  _exptl_crystal_density_meas
                                  _exptl_special_details
                                  _refine_ls_hydrogen_treatment
                                  H31 coordinates
                                  PLAT066_ALERT_1_C

------------------------------------------------------------------------
                ALERT level A = In general: serious problem
                ALERT level B = Potentially serious problem
                ALERT level C = Check and explain
                ALERT level G = General alerts; check
------------------------------------------------------------------------
PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ?
 
Comment/Explanation: This N-H group is too sterically encumbered to 
            form a hydrogen bond!
------------------------------------------------------------------------
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?

Comment/Explanation: 0.9186 and 0.9801 are not identical.
------------------------------------------------------------------------
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?

Comment/Explanation: 4859.73(17) and 4859.7(2) are not inconsistent!
------------------------------------------------------------------------
PLAT231_ALERT_4_C Hirshfeld Test (Solvent) Cl2 -- C1T .. 6.79 su
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for Cl3
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 11
PLAT302_ALERT_4_G Anion/Solvent Disorder .................. 38.00 Perc.

Comment/Explanation: The solvent disorder model is not perfect, but
             these minor problems, and the few restraints, are surely
             acceptable for a situation in which there is a large 
             disordered solvent region.
------------------------------------------------------------------------
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels .......... 10

Comment/Explanation: All of the labels are clear; it is not obvious
             which labels CheckCIF considers unusual.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7735(3)
_cell_length_b                   21.8039(4)
_cell_length_c                   16.3499(3)
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.25
_cell_volume                     4859.73(17)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction
;
SAINT V7.34A (Bruker AXS, 2006b), SADABS (Bruker AXS, 2004)
;
_computing_molecular_graphics    'Siemens SHELXTL (Sheldrick, 1996)'
_computing_publication_material  'Siemens SHELXTL (Sheldrick, 1996)'
_computing_structure_refinement  'Siemens SHELXTL (Sheldrick, 1996)'
_computing_structure_solution    'Siemens SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker APEX II CCD'
_diffrn_measurement_method       'ω scans, 1387 0.5° rotations'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28919
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0482
_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)+(0.0444P)²+7.4143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                4170
_reflns_number_total             5578
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja806958x_si_002.cif
_cod_data_source_block           carbf
_cod_original_cell_volume        4859.7(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4108767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.0000 0.35894(10) 0.2500 0.0276(4) Uani 1 d S .
H1 H 0.0000 0.3186(14) 0.2500 0.033 Uiso 1 d S .
C2 C 0.06378(13) 0.39559(8) 0.21445(10) 0.0258(4) Uani 1 d . .
C3 C 0.14104(13) 0.37591(8) 0.17493(11) 0.0267(4) Uani 1 d . .
C4 C 0.19006(13) 0.42152(8) 0.13575(11) 0.0266(4) Uani 1 d . .
C5 C 0.28695(13) 0.40986(8) 0.11126(12) 0.0301(4) Uani 1 d . .
C6 C 0.35002(14) 0.36481(9) 0.15156(13) 0.0360(4) Uani 1 d . .
H6 H 0.32800 0.34016 0.19317 0.043 Uiso 1 calc R .
C7 C 0.44301(15) 0.35583(10) 0.13174(15) 0.0434(5) Uani 1 d . .
H7 H 0.48455 0.32549 0.15998 0.052 Uiso 1 calc R .
C8 C 0.4759(2) 0.39102(10) 0.0707(2) 0.0487(6) Uani 1 d . .
H8 H 0.5388 0.38365 0.0552 0.058 Uiso 1 calc R .
C9 C 0.4172(2) 0.43655(10) 0.03272(15) 0.0440(5) Uani 1 d . .
H9 H 0.4406 0.46092 -0.00849 0.053 Uiso 1 calc R .
C10 C 0.32276(14) 0.44809(9) 0.05342(12) 0.0333(4) Uani 1 d . .
C11 C 0.26168(14) 0.49878(9) 0.01732(12) 0.0336(4) Uani 1 d . .
C12 C 0.2850(2) 0.52974(11) -0.05285(13) 0.0441(5) Uani 1 d . .
H12 H 0.3426 0.51834 -0.07492 0.053 Uiso 1 calc R .
C13 C 0.2273(2) 0.57577(11) -0.09030(14) 0.0479(6) Uani 1 d . .
H13 H 0.2456 0.59673 -0.13673 0.057 Uiso 1 calc R .
C14 C 0.1421(2) 0.59132(10) -0.05956(12) 0.0410(5) Uani 1 d . .
H14 H 0.1007 0.62252 -0.08582 0.049 Uiso 1 calc R .
C15 C 0.11688(15) 0.56174(9) 0.00910(12) 0.0343(4) Uani 1 d . .
H15 H 0.05727 0.57253 0.02836 0.041 Uiso 1 calc R .
C16 C 0.17663(13) 0.51606(8) 0.05154(11) 0.0295(4) Uani 1 d . .
C17 C 0.14777(12) 0.48109(8) 0.12235(11) 0.0264(4) Uani 1 d . .
C18 C 0.07545(12) 0.50068(8) 0.17098(11) 0.0257(4) Uani 1 d . .
C19 C 0.03828(12) 0.45778(8) 0.22268(10) 0.0248(4) Uani 1 d . .
C20 C 0.15646(12) 0.30854(8) 0.16753(11) 0.0275(4) Uani 1 d . .
C21 C 0.15381(14) 0.28219(9) 0.08973(12) 0.0326(4) Uani 1 d . .
H21 H 0.14853 0.30773 0.04222 0.039 Uiso 1 calc R .
C22 C 0.1588(2) 0.21925(10) 0.08081(14) 0.0417(5) Uani 1 d . .
H22 H 0.1575 0.20185 0.02740 0.050 Uiso 1 calc R .
C23 C 0.1655(2) 0.18167(10) 0.1492(2) 0.0475(6) Uani 1 d . .
H23 H 0.1677 0.13842 0.1428 0.057 Uiso 1 calc R .
C24 C 0.1691(2) 0.20683(10) 0.22696(15) 0.0457(5) Uani 1 d . .
H24 H 0.1745 0.18095 0.27414 0.055 Uiso 1 calc R .
C25 C 0.16488(15) 0.27015(9) 0.23621(13) 0.0368(4) Uani 1 d . .
H25 H 0.16777 0.28735 0.28989 0.044 Uiso 1 calc R .
C26 C 0.03168(13) 0.56320(8) 0.16208(11) 0.0264(4) Uani 1 d . .
C27 C -0.06680(14) 0.56895(9) 0.12939(11) 0.0305(4) Uani 1 d . .
H27 H -0.10660 0.53333 0.12032 0.037 Uiso 1 calc R .
C28 C -0.1073(2) 0.62604(9) 0.10998(12) 0.0386(5) Uani 1 d . .
H28 H -0.1741 0.62945 0.08606 0.046 Uiso 1 calc R .
C29 C -0.0505(2) 0.67820(9) 0.12539(13) 0.0441(5) Uani 1 d . .
H29 H -0.0780 0.71744 0.11151 0.053 Uiso 1 calc R .
C30 C 0.0465(2) 0.67313(9) 0.16110(13) 0.0410(5) Uani 1 d . .
H30 H 0.0849 0.70904 0.17349 0.049 Uiso 1 calc R .
C31 C 0.08791(15) 0.61599(8) 0.17881(12) 0.0327(4) Uani 1 d . .
H31 H 0.1548 0.61277 0.20244 0.039 Uiso 1 calc R .
Cl1 Cl 0.84574(5) 0.03300(4) 0.25263(5) 0.0681(2) Uani 0.892 d PD 1
C1S C 0.9614(5) 0.0539(4) 0.2249(7) 0.096(3) Uani 0.446 d PD 1
H1SA H 0.9581 0.0534 0.1640 0.115 Uiso 0.446 calc PR 1
H1SB H 0.9791 0.0958 0.2448 0.115 Uiso 0.446 calc PR 1
C2S C 1.0341(4) 0.0114(4) 0.2610(8) 0.094(3) Uani 0.446 d PD 1
H2SA H 1.0196 -0.0295 0.2360 0.113 Uiso 0.446 calc PR 1
H2SB H 1.0304 0.0080 0.3209 0.113 Uiso 0.446 calc PR 1
Cl2 Cl 0.9326(8) 0.0843(4) 0.1524(6) 0.102(3) Uani 0.108 d PD 2
C1T C 1.0277(9) 0.0404(9) 0.2128(6) 0.034(4) Uani 0.108 d PDU 2
H1TA H 1.0361 -0.0010 0.1903 0.041 Uiso 0.108 calc PR 2
H1TB H 1.0913 0.0622 0.2231 0.041 Uiso 0.108 calc PR 2
Cl3 Cl 0.89728(6) 0.22842(5) 0.05111(6) 0.0961(3) Uani 1 d . .
C3S C 0.7923(4) 0.2513(3) -0.0220(4) 0.069(2) Uani 0.545 d P 1
H3SA H 0.8014 0.2934 -0.0422 0.083 Uiso 0.545 calc PR 1
H3SB H 0.7834 0.2231 -0.0699 0.083 Uiso 0.545 calc PR 1
C4S C 0.7652(6) 0.2314(4) 0.0375(5) 0.082(2) Uani 0.455 d P 2
H4SA H 0.7373 0.1895 0.0305 0.098 Uiso 0.455 calc PR 2
H4SB H 0.7422 0.2505 0.0862 0.098 Uiso 0.455 calc PR 2
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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_3
C2 N1 C2 109.0(2) . 2
C2 N1 H1 125.49(10) . .
C2 N1 H1 125.49(10) 2 .
N1 C2 C3 126.5(2) . .
N1 C2 C19 109.6(2) . .
C3 C2 C19 123.9(2) . .
C2 C3 C4 116.3(2) . .
C2 C3 C20 118.0(2) . .
C4 C3 C20 125.2(2) . .
C3 C4 C17 120.1(2) . .
C3 C4 C5 121.0(2) . .
C17 C4 C5 118.8(2) . .
C10 C5 C6 118.5(2) . .
C10 C5 C4 120.1(2) . .
C6 C5 C4 121.1(2) . .
C7 C6 C5 121.3(2) . .
C7 C6 H6 119.35 . .
C5 C6 H6 119.35 . .
C6 C7 C8 120.0(2) . .
C6 C7 H7 119.98 . .
C8 C7 H7 119.98 . .
C9 C8 C7 119.6(2) . .
C9 C8 H8 120.18 . .
C7 C8 H8 120.18 . .
C8 C9 C10 121.6(2) . .
C8 C9 H9 119.20 . .
C10 C9 H9 119.20 . .
C5 C10 C9 118.7(2) . .
C5 C10 C11 119.0(2) . .
C9 C10 C11 122.3(2) . .
C12 C11 C16 119.4(2) . .
C12 C11 C10 120.4(2) . .
C16 C11 C10 120.1(2) . .
C13 C12 C11 122.1(2) . .
C13 C12 H12 118.97 . .
C11 C12 H12 118.97 . .
C12 C13 C14 119.0(2) . .
C12 C13 H13 120.48 . .
C14 C13 H13 120.48 . .
C15 C14 C13 120.4(2) . .
C15 C14 H14 119.81 . .
C13 C14 H14 119.81 . .
C14 C15 C16 122.2(2) . .
C14 C15 H15 118.90 . .
C16 C15 H15 118.90 . .
C15 C16 C11 116.8(2) . .
C15 C16 C17 122.9(2) . .
C11 C16 C17 119.9(2) . .
C18 C17 C4 119.3(2) . .
C18 C17 C16 124.5(2) . .
C4 C17 C16 115.9(2) . .
C19 C18 C17 118.7(2) . .
C19 C18 C26 119.39(15) . .
C17 C18 C26 121.67(15) . .
C18 C19 C2 117.7(2) . .
C18 C19 C19 135.81(11) . 2
C2 C19 C19 105.46(10) . 2
C21 C20 C25 118.5(2) . .
C21 C20 C3 119.7(2) . .
C25 C20 C3 121.6(2) . .
C22 C21 C20 120.7(2) . .
C22 C21 H21 119.64 . .
C20 C21 H21 119.64 . .
C23 C22 C21 120.2(2) . .
C23 C22 H22 119.91 . .
C21 C22 H22 119.91 . .
C22 C23 C24 120.1(2) . .
C22 C23 H23 119.97 . .
C24 C23 H23 119.97 . .
C23 C24 C25 119.9(2) . .
C23 C24 H24 120.05 . .
C25 C24 H24 120.05 . .
C24 C25 C20 120.6(2) . .
C24 C25 H25 119.70 . .
C20 C25 H25 119.70 . .
C27 C26 C31 119.0(2) . .
C27 C26 C18 118.6(2) . .
C31 C26 C18 122.1(2) . .
C28 C27 C26 120.6(2) . .
C28 C27 H27 119.71 . .
C26 C27 H27 119.71 . .
C27 C28 C29 120.0(2) . .
C27 C28 H28 120.00 . .
C29 C28 H28 120.00 . .
C28 C29 C30 119.8(2) . .
C28 C29 H29 120.08 . .
C30 C29 H29 120.08 . .
C31 C30 C29 120.3(2) . .
C31 C30 H30 119.85 . .
C29 C30 H30 119.85 . .
C30 C31 C26 120.2(2) . .
C30 C31 H31 119.92 . .
C26 C31 H31 119.92 . .
C2S C1S Cl1 109.2(5) . .
C2S C1S H1SA 109.8 . .
Cl1 C1S H1SA 109.8 . .
C2S C1S H1SB 109.8 . .
Cl1 C1S H1SB 109.8 . .
H1SA C1S H1SB 108.3 . .
C1S C2S Cl1 112.9(5) . 2_755
C1S C2S H2SA 109.0 . .
Cl1 C2S H2SA 109.0 2_755 .
C1S C2S H2SB 109.0 . .
Cl1 C2S H2SB 109.0 2_755 .
H2SA C2S H2SB 107.8 . .
C1T C1T Cl2 91.7(10) 2_755 .
C1T C1T H1TA 113.3 2_755 .
Cl2 C1T H1TA 113.3 . .
C1T C1T H1TB 113.3 2_755 .
Cl2 C1T H1TB 113.3 . .
H1TA C1T H1TB 110.7 . .
C3S C3S Cl3 106.5(7) 7_655 .
C3S C3S H3SA 110.4 7_655 .
Cl3 C3S H3SA 110.4 . .
C3S C3S H3SB 110.4 7_655 .
Cl3 C3S H3SB 110.4 . .
H3SA C3S H3SB 108.6 . .
C4S C4S Cl3 106.4(8) 7_655 .
C4S C4S H4SA 110.4 7_655 .
Cl3 C4S H4SA 110.4 . .
C4S C4S H4SB 110.4 7_655 .
Cl3 C4S H4SB 110.4 . .
H4SA C4S H4SB 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.376(2) .
N1 C2 1.376(2) 2
N1 H1 0.88(3) .
C2 C3 1.390(2) .
C2 C19 1.412(2) .
C3 C4 1.407(2) .
C3 C20 1.491(2) .
C4 C17 1.427(2) .
C4 C5 1.469(2) .
C5 C10 1.402(3) .
C5 C6 1.411(3) .
C6 C7 1.379(3) .
C6 H6 0.95 .
C7 C8 1.386(3) .
C7 H7 0.95 .
C8 C9 1.372(3) .
C8 H8 0.95 .
C9 C10 1.412(3) .
C9 H9 0.95 .
C10 C11 1.461(3) .
C11 C12 1.407(3) .
C11 C16 1.419(3) .
C12 C13 1.369(3) .
C12 H12 0.95 .
C13 C14 1.384(3) .
C13 H13 0.95 .
C14 C15 1.381(3) .
C14 H14 0.95 .
C15 C16 1.410(3) .
C15 H15 0.95 .
C16 C17 1.487(2) .
C17 C18 1.426(2) .
C18 C19 1.405(2) .
C18 C26 1.489(2) .
C19 C19 1.476(3) 2
C20 C21 1.391(3) .
C20 C25 1.392(3) .
C21 C22 1.383(3) .
C21 H21 0.95 .
C22 C23 1.379(3) .
C22 H22 0.95 .
C23 C24 1.379(3) .
C23 H23 0.95 .
C24 C25 1.391(3) .
C24 H24 0.95 .
C25 H25 0.95 .
C26 C27 1.391(3) .
C26 C31 1.393(2) .
C27 C28 1.382(3) .
C27 H27 0.95 .
C28 C29 1.383(3) .
C28 H28 0.95 .
C29 C30 1.384(3) .
C29 H29 0.95 .
C30 C31 1.383(3) .
C30 H30 0.95 .
C31 H31 0.95 .
Cl1 C2S 1.766(7) 2_755
Cl1 C1S 1.777(7) .
C1S C2S 1.428(7) .
C1S H1SA 0.99 .
C1S H1SB 0.99 .
C2S Cl1 1.766(7) 2_755
C2S H2SA 0.99 .
C2S H2SB 0.99 .
Cl2 C1T 1.799(9) .
C1T C1T 1.524(10) 2_755
C1T H1TA 0.99 .
C1T H1TB 0.99 .
Cl3 C4S 1.802(9) .
Cl3 C3S 1.809(7) .
C3S C3S 1.455(11) 7_655
C3S H3SA 0.99 .
C3S H3SB 0.99 .
C4S C4S 1.48(2) 7_655
C4S H4SA 0.99 .
C4S H4SB 0.99 .
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
C2 N1 C2 C3 177.7(2) 2 .
C2 N1 C2 C19 -3.27(9) 2 .
N1 C2 C3 C4 173.60(15) . .
C19 C2 C3 C4 -5.3(3) . .
N1 C2 C3 C20 1.7(3) . .
C19 C2 C3 C20 -177.2(2) . .
C2 C3 C4 C17 -13.5(2) . .
C20 C3 C4 C17 157.7(2) . .
C2 C3 C4 C5 163.8(2) . .
C20 C3 C4 C5 -25.0(3) . .
C3 C4 C5 C10 162.5(2) . .
C17 C4 C5 C10 -20.2(2) . .
C3 C4 C5 C6 -24.6(3) . .
C17 C4 C5 C6 152.7(2) . .
C10 C5 C6 C7 -3.6(3) . .
C4 C5 C6 C7 -176.6(2) . .
C5 C6 C7 C8 -0.6(3) . .
C6 C7 C8 C9 2.9(3) . .
C7 C8 C9 C10 -1.0(3) . .
C6 C5 C10 C9 5.4(3) . .
C4 C5 C10 C9 178.5(2) . .
C6 C5 C10 C11 -174.0(2) . .
C4 C5 C10 C11 -0.9(3) . .
C8 C9 C10 C5 -3.2(3) . .
C8 C9 C10 C11 176.1(2) . .
C5 C10 C11 C12 -166.4(2) . .
C9 C10 C11 C12 14.3(3) . .
C5 C10 C11 C16 11.9(3) . .
C9 C10 C11 C16 -167.4(2) . .
C16 C11 C12 C13 -0.9(3) . .
C10 C11 C12 C13 177.3(2) . .
C11 C12 C13 C14 -1.7(3) . .
C12 C13 C14 C15 1.5(3) . .
C13 C14 C15 C16 1.4(3) . .
C14 C15 C16 C11 -3.9(3) . .
C14 C15 C16 C17 -176.1(2) . .
C12 C11 C16 C15 3.6(3) . .
C10 C11 C16 C15 -174.6(2) . .
C12 C11 C16 C17 176.1(2) . .
C10 C11 C16 C17 -2.2(3) . .
C3 C4 C17 C18 20.6(2) . .
C5 C4 C17 C18 -156.8(2) . .
C3 C4 C17 C16 -153.6(2) . .
C5 C4 C17 C16 29.0(2) . .
C15 C16 C17 C18 -20.1(3) . .
C11 C16 C17 C18 167.9(2) . .
C15 C16 C17 C4 153.8(2) . .
C11 C16 C17 C4 -18.2(2) . .
C4 C17 C18 C19 -8.6(2) . .
C16 C17 C18 C19 165.1(2) . .
C4 C17 C18 C26 177.5(2) . .
C16 C17 C18 C26 -8.8(3) . .
C17 C18 C19 C2 -9.2(2) . .
C26 C18 C19 C2 164.8(2) . .
C17 C18 C19 C19 -175.7(2) . 2
C26 C18 C19 C19 -1.7(4) . 2
N1 C2 C19 C18 -162.16(14) . .
C3 C2 C19 C18 16.9(3) . .
N1 C2 C19 C19 8.1(2) . 2
C3 C2 C19 C19 -172.8(2) . 2
C2 C3 C20 C21 121.3(2) . .
C4 C3 C20 C21 -49.8(3) . .
C2 C3 C20 C25 -52.9(2) . .
C4 C3 C20 C25 136.0(2) . .
C25 C20 C21 C22 0.4(3) . .
C3 C20 C21 C22 -174.0(2) . .
C20 C21 C22 C23 0.6(3) . .
C21 C22 C23 C24 -1.1(3) . .
C22 C23 C24 C25 0.7(3) . .
C23 C24 C25 C20 0.4(3) . .
C21 C20 C25 C24 -0.9(3) . .
C3 C20 C25 C24 173.4(2) . .
C19 C18 C26 C27 -61.7(2) . .
C17 C18 C26 C27 112.2(2) . .
C19 C18 C26 C31 123.9(2) . .
C17 C18 C26 C31 -62.3(2) . .
C31 C26 C27 C28 3.1(3) . .
C18 C26 C27 C28 -171.5(2) . .
C26 C27 C28 C29 -2.0(3) . .
C27 C28 C29 C30 -0.7(3) . .
C28 C29 C30 C31 2.2(3) . .
C29 C30 C31 C26 -1.1(3) . .
C27 C26 C31 C30 -1.6(3) . .
C18 C26 C31 C30 172.9(2) . .
C2S Cl1 C1S C2S -22.2(12) 2_755 .
Cl1 C1S C2S Cl1 -173.0(7) . 2_755
C4S Cl3 C3S C3S 10.6(6) . 7_655
C3S Cl3 C4S C4S -10.4(6) . 7_655
