#------------------------------------------------------------------------------
#$Date: 2019-11-04 01:46:03 +0200 (Mon, 04 Nov 2019) $
#$Revision: 222078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/90/4129054.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_4129054
loop_
_publ_author_name
'Oniki, Jumpei'
'Moriuchi, Toshiyuki'
'Kamochi, Kosuke'
'Tobisu, Mamoru'
'Amaya, Toru'
_publ_section_title
;
 Linear [3]Spirobifluorenylene: An S-Shaped Molecular Geometry of
 p-Oligophenyls.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b09179
_journal_year                    2019
_chemical_formula_moiety         'C52 H30 Cl6'
_chemical_formula_sum            'C52 H30 Cl6'
_chemical_formula_weight         867.53
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.122(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.0733(3)
_cell_length_b                   23.6070(5)
_cell_length_c                   11.7842(2)
_cell_measurement_reflns_used    11788
_cell_measurement_temperature    123
_cell_measurement_theta_max      73.53
_cell_measurement_theta_min      4.34
_cell_volume                     3985.24(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.274
_diffrn_reflns_theta_min         3.609
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.229
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clearcolourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1178P)²+4.9879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6990
_reflns_number_total             7976
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja9b09179_si_005.cif
_cod_data_source_block           xcalibur
_cod_database_code               4129054
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
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
Cl1 Cl 0.41370(7) 0.09303(7) 0.44851(10) 0.0769(4) Uani 1 1 d . . . . .
Cl2 Cl 0.58174(8) 0.06252(6) 0.63052(10) 0.0709(4) Uani 1 1 d . . . . .
Cl3 Cl 0.58965(7) 0.13903(4) 0.44154(8) 0.0512(2) Uani 1 1 d . . . . .
Cl4A Cl 0.4589(4) 0.2730(3) 0.5763(5) 0.0542(11) Uani 0.55(2) 1 d . . P A 1
Cl5A Cl 0.6437(3) 0.3236(2) 0.6400(6) 0.0591(10) Uani 0.55(2) 1 d . . P A 1
Cl6A Cl 0.5450(6) 0.3035(3) 0.3961(7) 0.0685(16) Uani 0.55(2) 1 d . . P A 1
Cl5B Cl 0.6558(3) 0.3004(7) 0.6804(11) 0.081(3) Uani 0.45(2) 1 d . . P A 2
Cl4B Cl 0.4719(9) 0.2651(5) 0.5895(10) 0.110(4) Uani 0.45(2) 1 d . . P A 2
Cl6B Cl 0.5620(9) 0.3035(3) 0.4229(13) 0.072(2) Uani 0.45(2) 1 d . . P A 2
C1 C 0.02860(18) 0.14431(10) 0.5715(2) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.5336(2) 0.08058(17) 0.4804(3) 0.0453(8) Uani 1 1 d . . . . .
H2 H 0.5416 0.0475 0.4313 0.054 Uiso 1 1 calc R U . . .
C3A C 0.5344(10) 0.3184(8) 0.5359(13) 0.038(2) Uani 0.55(2) 1 d . . P A 1
H3A H 0.5059 0.3570 0.5298 0.045 Uiso 0.55(2) 1 calc R U P A 1
C3B C 0.5555(17) 0.3122(11) 0.574(2) 0.060(6) Uani 0.45(2) 1 d . . P A 2
H3B H 0.5344 0.3516 0.5832 0.072 Uiso 0.45(2) 1 calc R U P A 2
C11 C -0.04377(18) 0.19094(10) 0.5187(2) 0.0222(5) Uani 1 1 d . . . . .
C12 C -0.11993(19) 0.18593(10) 0.5617(2) 0.0242(5) Uani 1 1 d . . . . .
C13 C -0.1944(2) 0.22408(11) 0.5253(3) 0.0302(6) Uani 1 1 d . . . . .
H13 H -0.2460 0.2213 0.5550 0.036 Uiso 1 1 calc R U . . .
C14 C -0.1907(2) 0.26624(11) 0.4441(3) 0.0340(7) Uani 1 1 d . . . . .
H14 H -0.2407 0.2924 0.4180 0.041 Uiso 1 1 calc R U . . .
C15 C -0.1154(2) 0.27070(11) 0.4007(2) 0.0304(6) Uani 1 1 d . . . . .
H15 H -0.1151 0.2995 0.3445 0.036 Uiso 1 1 calc R U . . .
C16 C -0.0400(2) 0.23348(10) 0.4384(2) 0.0258(5) Uani 1 1 d . . . . .
H16 H 0.0123 0.2370 0.4102 0.031 Uiso 1 1 calc R U . . .
C21 C -0.02583(18) 0.10651(10) 0.6300(2) 0.0202(5) Uani 1 1 d . . . . .
C22 C -0.10896(18) 0.13288(10) 0.6310(2) 0.0221(5) Uani 1 1 d . . . . .
C23 C -0.17192(19) 0.10383(11) 0.6743(2) 0.0246(5) Uani 1 1 d . . . . .
H23 H -0.2232 0.1230 0.6877 0.030 Uiso 1 1 calc R U . . .
C24 C -0.15825(19) 0.04612(11) 0.6977(2) 0.0233(5) Uani 1 1 d . . . . .
H24 H -0.2017 0.0258 0.7256 0.028 Uiso 1 1 calc R U . . .
C25 C -0.08165(18) 0.01720(10) 0.6810(2) 0.0204(5) Uani 1 1 d . . . . .
C26 C -0.01073(18) 0.04951(10) 0.6579(2) 0.0200(5) Uani 1 1 d . . . . .
H26 H 0.0471 0.0324 0.6615 0.024 Uiso 1 1 calc R U . . .
C31 C 0.11680(19) 0.17415(10) 0.6506(2) 0.0221(5) Uani 1 1 d . . . . .
C32 C 0.18266(19) 0.17764(10) 0.5897(2) 0.0226(5) Uani 1 1 d . . . . .
C33 C 0.2685(2) 0.20355(11) 0.6443(3) 0.0278(6) Uani 1 1 d . . . . .
H33 H 0.3142 0.2061 0.6043 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2860(2) 0.22569(11) 0.7589(3) 0.0302(6) Uani 1 1 d . . . . .
H34 H 0.3440 0.2439 0.7966 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2202(2) 0.22165(11) 0.8188(2) 0.0292(6) Uani 1 1 d . . . . .
H35 H 0.2339 0.2366 0.8972 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1338(2) 0.19576(10) 0.7647(2) 0.0256(5) Uani 1 1 d . . . . .
H36 H 0.0883 0.1931 0.8049 0.031 Uiso 1 1 calc R U . . .
C41 C 0.06675(18) 0.11675(10) 0.4794(2) 0.0209(5) Uani 1 1 d . . . . .
C42 C 0.15052(18) 0.14281(10) 0.4808(2) 0.0220(5) Uani 1 1 d . . . . .
C43 C 0.1934(2) 0.12661(11) 0.3973(2) 0.0261(5) Uani 1 1 d . . . . .
H43 H 0.2428 0.1485 0.3860 0.031 Uiso 1 1 calc R U . . .
C44 C 0.1625(2) 0.07756(11) 0.3302(2) 0.0251(5) Uani 1 1 d . . . . .
H44 H 0.1917 0.0661 0.2732 0.030 Uiso 1 1 calc R U . . .
C45 C 0.08921(18) 0.04485(10) 0.3453(2) 0.0210(5) Uani 1 1 d . . . . .
C46 C 0.03605(18) 0.06814(10) 0.4131(2) 0.0204(5) Uani 1 1 d . . . . .
H46 H -0.0206 0.0506 0.4134 0.025 Uiso 1 1 calc R U . . .
C51 C 0.21543(17) 0.00483(10) 0.9427(2) 0.0192(5) Uani 1 1 d . . . . .
C61 C 0.23243(16) 0.00679(11) 0.8206(2) 0.0199(5) Uani 1 1 d . . . . .
C62 C 0.21166(17) -0.04593(11) 0.7629(2) 0.0205(5) Uani 1 1 d . . . . .
C63 C 0.22790(17) -0.05506(12) 0.6549(2) 0.0240(5) Uani 1 1 d . . . . .
H63 H 0.2140 -0.0906 0.6156 0.029 Uiso 1 1 calc R U . . .
C64 C 0.26522(18) -0.01089(12) 0.6048(2) 0.0261(5) Uani 1 1 d . . . . .
H64 H 0.2774 -0.0166 0.5312 0.031 Uiso 1 1 calc R U . . .
C65 C 0.28470(18) 0.04139(12) 0.6619(2) 0.0255(5) Uani 1 1 d . . . . .
H65 H 0.3090 0.0711 0.6260 0.031 Uiso 1 1 calc R U . . .
C66 C 0.26917(18) 0.05075(11) 0.7707(2) 0.0227(5) Uani 1 1 d . . . . .
H66 H 0.2833 0.0863 0.8099 0.027 Uiso 1 1 calc R U . . .
C71 C 0.16042(17) -0.05032(10) 0.9307(2) 0.0191(5) Uani 1 1 d . . . . .
C72 C 0.16501(17) -0.08087(11) 0.8308(2) 0.0207(5) Uani 1 1 d . . . . .
C73 C 0.11579(18) -0.13161(11) 0.8011(2) 0.0219(5) Uani 1 1 d . . . . .
H73 H 0.1261 -0.1559 0.7422 0.026 Uiso 1 1 calc R U . . .
C74 C 0.05145(18) -0.14622(10) 0.8587(2) 0.0220(5) Uani 1 1 d . . . . .
H74 H 0.0168 -0.1803 0.8371 0.026 Uiso 1 1 calc R U . . .
C75 C 0.03649(17) -0.11172(10) 0.9485(2) 0.0193(5) Uani 1 1 d . . . . .
C76 C 0.09825(17) -0.06606(10) 0.9901(2) 0.0198(5) Uani 1 1 d . . . . .
H76 H 0.0972 -0.0459 1.0594 0.024 Uiso 1 1 calc R U . . .
C81 C 0.31459(17) 0.00723(11) 1.0312(2) 0.0212(5) Uani 1 1 d . . . . .
C82 C 0.33207(18) 0.06140(11) 1.0822(2) 0.0218(5) Uani 1 1 d . . . . .
C83 C 0.42223(19) 0.07570(12) 1.1539(2) 0.0280(6) Uani 1 1 d . . . . .
H83 H 0.4349 0.1124 1.1883 0.034 Uiso 1 1 calc R U . . .
C84 C 0.4927(2) 0.03570(14) 1.1740(2) 0.0316(6) Uani 1 1 d . . . . .
H84 H 0.5542 0.0453 1.2216 0.038 Uiso 1 1 calc R U . . .
C85 C 0.4741(2) -0.01853(13) 1.1251(2) 0.0304(6) Uani 1 1 d . . . . .
H85 H 0.5228 -0.0458 1.1414 0.036 Uiso 1 1 calc R U . . .
C86 C 0.38532(19) -0.03299(12) 1.0529(2) 0.0259(5) Uani 1 1 d . . . . .
H86 H 0.3730 -0.0698 1.0188 0.031 Uiso 1 1 calc R U . . .
C91 C 0.17245(18) 0.05751(10) 0.9788(2) 0.0189(5) Uani 1 1 d . . . . .
C92 C 0.24297(18) 0.09245(10) 1.0518(2) 0.0207(5) Uani 1 1 d . . . . .
C93 C 0.21811(19) 0.14304(10) 1.0944(2) 0.0230(5) Uani 1 1 d . . . . .
H93 H 0.2645 0.1699 1.1332 0.028 Uiso 1 1 calc R U . . .
C94 C 0.12394(19) 0.15376(10) 1.0794(2) 0.0223(5) Uani 1 1 d . . . . .
H94 H 0.1068 0.1885 1.1074 0.027 Uiso 1 1 calc R U . . .
C95 C 0.05385(17) 0.11423(10) 1.0238(2) 0.0195(5) Uani 1 1 d . . . . .
C96 C 0.07974(17) 0.06841(10) 0.9638(2) 0.0189(5) Uani 1 1 d . . . . .
H96 H 0.0329 0.0449 0.9128 0.023 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(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_3
C21 C1 C41 116.8(2) .
C21 C1 C31 118.8(2) .
C41 C1 C31 100.4(2) .
C21 C1 C11 100.9(2) .
C41 C1 C11 113.3(2) .
C31 C1 C11 106.75(19) .
Cl2 C2 Cl3 112.0(2) .
Cl2 C2 Cl1 109.53(19) .
Cl3 C2 Cl1 111.2(2) .
Cl2 C2 H2 108.0 .
Cl3 C2 H2 108.0 .
Cl1 C2 H2 108.0 .
Cl5A C3A Cl4A 114.3(8) .
Cl5A C3A Cl6A 109.8(9) .
Cl4A C3A Cl6A 113.3(10) .
Cl5A C3A H3A 106.3 .
Cl4A C3A H3A 106.3 .
Cl6A C3A H3A 106.3 .
Cl5B C3B Cl4B 109.7(13) .
Cl5B C3B Cl6B 113.8(14) .
Cl4B C3B Cl6B 106.9(13) .
Cl5B C3B H3B 108.8 .
Cl4B C3B H3B 108.8 .
Cl6B C3B H3B 108.8 .
C16 C11 C12 121.3(2) .
C16 C11 C1 128.1(3) .
C12 C11 C1 110.6(2) .
C11 C12 C13 120.4(2) .
C11 C12 C22 108.0(2) .
C13 C12 C22 131.1(3) .
C14 C13 C12 118.1(3) .
C14 C13 H13 121.0 .
C12 C13 H13 121.0 .
C15 C14 C13 121.3(3) .
C15 C14 H14 119.3 .
C13 C14 H14 119.3 .
C14 C15 C16 120.9(3) .
C14 C15 H15 119.5 .
C16 C15 H15 119.5 .
C11 C16 C15 118.0(3) .
C11 C16 H16 121.0 .
C15 C16 H16 121.0 .
C26 C21 C22 120.6(2) .
C26 C21 C1 127.4(2) .
C22 C21 C1 110.7(2) .
C23 C22 C21 119.9(2) .
C23 C22 C12 130.5(2) .
C21 C22 C12 108.6(2) .
C22 C23 C24 118.6(2) .
C22 C23 H23 120.7 .
C24 C23 H23 120.7 .
C23 C24 C25 121.6(2) .
C23 C24 H24 119.2 .
C25 C24 H24 119.2 .
C24 C25 C26 118.0(2) .
C24 C25 C45 119.5(2) 3_556
C26 C25 C45 120.3(2) 3_556
C21 C26 C25 119.6(2) .
C21 C26 H26 120.2 .
C25 C26 H26 120.2 .
C36 C31 C32 122.0(2) .
C36 C31 C1 128.4(2) .
C32 C31 C1 109.5(2) .
C33 C32 C31 119.6(2) .
C33 C32 C42 130.8(3) .
C31 C32 C42 108.7(2) .
C34 C33 C32 118.8(3) .
C34 C33 H33 120.6 .
C32 C33 H33 120.6 .
C35 C34 C33 121.1(3) .
C35 C34 H34 119.5 .
C33 C34 H34 119.5 .
C34 C35 C36 120.6(3) .
C34 C35 H35 119.7 .
C36 C35 H35 119.7 .
C31 C36 C35 117.9(3) .
C31 C36 H36 121.0 .
C35 C36 H36 121.0 .
C46 C41 C42 120.8(2) .
C46 C41 C1 128.5(2) .
C42 C41 C1 110.1(2) .
C43 C42 C41 119.2(2) .
C43 C42 C32 132.2(2) .
C41 C42 C32 107.8(2) .
C42 C43 C44 118.9(2) .
C42 C43 H43 120.6 .
C44 C43 H43 120.6 .
C43 C44 C45 121.4(2) .
C43 C44 H44 119.3 .
C45 C44 H44 119.3 .
C44 C45 C46 117.8(2) .
C44 C45 C25 121.7(2) 3_556
C46 C45 C25 118.7(2) 3_556
C41 C46 C45 119.7(2) .
C41 C46 H46 120.2 .
C45 C46 H46 120.2 .
C91 C51 C71 117.2(2) .
C91 C51 C81 100.91(19) .
C71 C51 C81 118.7(2) .
C91 C51 C61 116.5(2) .
C71 C51 C61 100.53(19) .
C81 C51 C61 102.93(19) .
C66 C61 C62 120.9(2) .
C66 C61 C51 128.5(2) .
C62 C61 C51 110.4(2) .
C63 C62 C61 120.4(2) .
C63 C62 C72 131.5(2) .
C61 C62 C72 107.8(2) .
C62 C63 C64 118.7(2) .
C62 C63 H63 120.6 .
C64 C63 H63 120.6 .
C65 C64 C63 120.6(2) .
C65 C64 H64 119.7 .
C63 C64 H64 119.7 .
C66 C65 C64 121.1(2) .
C66 C65 H65 119.5 .
C64 C65 H65 119.5 .
C61 C66 C65 118.4(2) .
C61 C66 H66 120.8 .
C65 C66 H66 120.8 .
C76 C71 C72 120.3(2) .
C76 C71 C51 128.0(2) .
C72 C71 C51 110.5(2) .
C73 C72 C71 119.4(2) .
C73 C72 C62 130.7(2) .
C71 C72 C62 109.0(2) .
C74 C73 C72 119.2(2) .
C74 C73 H73 120.4 .
C72 C73 H73 120.4 .
C73 C74 C75 121.5(2) .
C73 C74 H74 119.2 .
C75 C74 H74 119.2 .
C74 C75 C76 117.4(2) .
C74 C75 C95 120.7(2) 3_557
C76 C75 C95 120.1(2) 3_557
C71 C76 C75 120.5(2) .
C71 C76 H76 119.7 .
C75 C76 H76 119.7 .
C86 C81 C82 120.8(2) .
C86 C81 C51 129.0(2) .
C82 C81 C51 109.8(2) .
C83 C82 C81 119.7(2) .
C83 C82 C92 131.8(2) .
C81 C82 C92 108.3(2) .
C84 C83 C82 119.2(3) .
C84 C83 H83 120.4 .
C82 C83 H83 120.4 .
C83 C84 C85 120.7(3) .
C83 C84 H84 119.7 .
C85 C84 H84 119.7 .
C86 C85 C84 120.7(3) .
C86 C85 H85 119.7 .
C84 C85 H85 119.7 .
C85 C86 C81 118.9(3) .
C85 C86 H86 120.6 .
C81 C86 H86 120.6 .
C96 C91 C92 120.8(2) .
C96 C91 C51 128.3(2) .
C92 C91 C51 110.1(2) .
C93 C92 C91 119.1(2) .
C93 C92 C82 131.8(2) .
C91 C92 C82 108.4(2) .
C92 C93 C94 119.1(2) .
C92 C93 H93 120.4 .
C94 C93 H93 120.4 .
C93 C94 C95 121.6(2) .
C93 C94 H94 119.2 .
C95 C94 H94 119.2 .
C94 C95 C96 117.2(2) .
C94 C95 C75 121.7(2) 3_557
C96 C95 C75 119.4(2) 3_557
C91 C96 C95 120.4(2) .
C91 C96 H96 119.8 .
C95 C96 H96 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C2 1.752(4) .
Cl2 C2 1.744(4) .
Cl3 C2 1.751(4) .
Cl4A C3A 1.736(17) .
Cl5A C3A 1.725(14) .
Cl6A C3A 1.739(17) .
Cl5B C3B 1.658(19) .
Cl4B C3B 1.73(3) .
Cl6B C3B 1.83(3) .
C1 C21 1.516(3) .
C1 C41 1.522(3) .
C1 C31 1.537(3) .
C1 C11 1.538(3) .
C2 H2 1.0000 .
C3A H3A 1.0000 .
C3B H3B 1.0000 .
C11 C16 1.393(4) .
C11 C12 1.397(4) .
C12 C13 1.399(4) .
C12 C22 1.476(3) .
C13 C14 1.394(4) .
C13 H13 0.9500 .
C14 C15 1.386(5) .
C14 H14 0.9500 .
C15 C16 1.395(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C26 1.387(3) .
C21 C22 1.403(4) .
C22 C23 1.390(4) .
C23 C24 1.393(4) .
C23 H23 0.9500 .
C24 C25 1.407(4) .
C24 H24 0.9500 .
C25 C26 1.407(4) .
C25 C45 1.495(3) 3_556
C26 H26 0.9500 .
C31 C36 1.386(4) .
C31 C32 1.397(4) .
C32 C33 1.395(4) .
C32 C42 1.473(3) .
C33 C34 1.394(4) .
C33 H33 0.9500 .
C34 C35 1.389(5) .
C34 H34 0.9500 .
C35 C36 1.399(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C46 1.384(3) .
C41 C42 1.400(4) .
C42 C43 1.388(4) .
C43 C44 1.398(4) .
C43 H43 0.9500 .
C44 C45 1.404(4) .
C44 H44 0.9500 .
C45 C46 1.407(4) .
C45 C25 1.495(3) 3_556
C46 H46 0.9500 .
C51 C91 1.523(3) .
C51 C71 1.526(3) .
C51 C81 1.534(3) .
C51 C61 1.539(3) .
C61 C66 1.390(4) .
C61 C62 1.406(3) .
C62 C63 1.387(4) .
C62 C72 1.471(4) .
C63 C64 1.399(4) .
C63 H63 0.9500 .
C64 C65 1.393(4) .
C64 H64 0.9500 .
C65 C66 1.390(4) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C71 C76 1.383(4) .
C71 C72 1.401(3) .
C72 C73 1.395(4) .
C73 C74 1.389(4) .
C73 H73 0.9500 .
C74 C75 1.408(3) .
C74 H74 0.9500 .
C75 C76 1.409(3) .
C75 C95 1.497(3) 3_557
C76 H76 0.9500 .
C81 C86 1.391(4) .
C81 C82 1.403(4) .
C82 C83 1.400(4) .
C82 C92 1.473(4) .
C83 C84 1.385(4) .
C83 H83 0.9500 .
C84 C85 1.396(4) .
C84 H84 0.9500 .
C85 C86 1.387(4) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C91 C96 1.377(4) .
C91 C92 1.408(3) .
C92 C93 1.391(4) .
C93 C94 1.398(4) .
C93 H93 0.9500 .
C94 C95 1.409(4) .
C94 H94 0.9500 .
C95 C96 1.412(3) .
C95 C75 1.497(3) 3_557
C96 H96 0.9500 .
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
C21 C1 C11 C16 -169.2(2) . .
C41 C1 C11 C16 -43.6(3) . .
C31 C1 C11 C16 66.0(3) . .
C21 C1 C11 C12 10.4(2) . .
C41 C1 C11 C12 136.0(2) . .
C31 C1 C11 C12 -114.4(2) . .
C16 C11 C12 C13 -0.4(4) . .
C1 C11 C12 C13 -180.0(2) . .
C16 C11 C12 C22 172.5(2) . .
C1 C11 C12 C22 -7.1(3) . .
C11 C12 C13 C14 1.0(4) . .
C22 C12 C13 C14 -170.0(3) . .
C12 C13 C14 C15 -0.3(4) . .
C13 C14 C15 C16 -0.9(4) . .
C12 C11 C16 C15 -0.8(4) . .
C1 C11 C16 C15 178.7(2) . .
C14 C15 C16 C11 1.5(4) . .
C41 C1 C21 C26 33.8(3) . .
C31 C1 C21 C26 -86.8(3) . .
C11 C1 C21 C26 157.1(2) . .
C41 C1 C21 C22 -133.3(2) . .
C31 C1 C21 C22 106.1(2) . .
C11 C1 C21 C22 -10.1(2) . .
C26 C21 C22 C23 7.9(3) . .
C1 C21 C22 C23 176.1(2) . .
C26 C21 C22 C12 -161.6(2) . .
C1 C21 C22 C12 6.5(3) . .
C11 C12 C22 C23 -167.6(3) . .
C13 C12 C22 C23 4.2(5) . .
C11 C12 C22 C21 0.4(3) . .
C13 C12 C22 C21 172.3(3) . .
C21 C22 C23 C24 -10.3(4) . .
C12 C22 C23 C24 156.6(3) . .
C22 C23 C24 C25 1.4(4) . .
C23 C24 C25 C26 9.8(3) . .
C23 C24 C25 C45 -153.4(2) . 3_556
C22 C21 C26 C25 3.5(3) . .
C1 C21 C26 C25 -162.5(2) . .
C24 C25 C26 C21 -12.1(3) . .
C45 C25 C26 C21 150.9(2) 3_556 .
C21 C1 C31 C36 -35.1(4) . .
C41 C1 C31 C36 -163.7(2) . .
C11 C1 C31 C36 78.0(3) . .
C21 C1 C31 C32 145.4(2) . .
C41 C1 C31 C32 16.8(2) . .
C11 C1 C31 C32 -101.6(2) . .
C36 C31 C32 C33 0.0(4) . .
C1 C31 C32 C33 179.6(2) . .
C36 C31 C32 C42 170.6(2) . .
C1 C31 C32 C42 -9.8(3) . .
C31 C32 C33 C34 -0.4(4) . .
C42 C32 C33 C34 -168.5(2) . .
C32 C33 C34 C35 0.8(4) . .
C33 C34 C35 C36 -0.8(4) . .
C32 C31 C36 C35 -0.1(4) . .
C1 C31 C36 C35 -179.6(2) . .
C34 C35 C36 C31 0.5(4) . .
C21 C1 C41 C46 22.7(4) . .
C31 C1 C41 C46 152.7(2) . .
C11 C1 C41 C46 -93.9(3) . .
C21 C1 C41 C42 -148.2(2) . .
C31 C1 C41 C42 -18.3(2) . .
C11 C1 C41 C42 95.2(2) . .
C46 C41 C42 C43 12.9(4) . .
C1 C41 C42 C43 -175.4(2) . .
C46 C41 C42 C32 -158.2(2) . .
C1 C41 C42 C32 13.6(3) . .
C33 C32 C42 C43 -2.6(5) . .
C31 C32 C42 C43 -171.7(3) . .
C33 C32 C42 C41 166.9(3) . .
C31 C32 C42 C41 -2.2(3) . .
C41 C42 C43 C44 -12.6(4) . .
C32 C42 C43 C44 155.9(3) . .
C42 C43 C44 C45 0.3(4) . .
C43 C44 C45 C46 11.7(4) . .
C43 C44 C45 C25 -152.9(2) . 3_556
C42 C41 C46 C45 -0.6(3) . .
C1 C41 C46 C45 -170.6(2) . .
C44 C45 C46 C41 -11.5(3) . .
C25 C45 C46 C41 153.6(2) 3_556 .
C91 C51 C61 C66 43.4(3) . .
C71 C51 C61 C66 171.1(2) . .
C81 C51 C61 C66 -65.9(3) . .
C91 C51 C61 C62 -141.1(2) . .
C71 C51 C61 C62 -13.4(2) . .
C81 C51 C61 C62 109.6(2) . .
C66 C61 C62 C63 0.2(4) . .
C51 C61 C62 C63 -175.7(2) . .
C66 C61 C62 C72 -174.0(2) . .
C51 C61 C62 C72 10.1(3) . .
C61 C62 C63 C64 0.0(4) . .
C72 C62 C63 C64 172.7(2) . .
C62 C63 C64 C65 -0.7(4) . .
C63 C64 C65 C66 1.1(4) . .
C62 C61 C66 C65 0.2(4) . .
C51 C61 C66 C65 175.3(2) . .
C64 C65 C66 C61 -0.8(4) . .
C91 C51 C71 C76 -28.2(3) . .
C81 C51 C71 C76 93.3(3) . .
C61 C51 C71 C76 -155.5(2) . .
C91 C51 C71 C72 139.3(2) . .
C81 C51 C71 C72 -99.1(2) . .
C61 C51 C71 C72 12.1(2) . .
C76 C71 C72 C73 -8.6(3) . .
C51 C71 C72 C73 -177.3(2) . .
C76 C71 C72 C62 161.7(2) . .
C51 C71 C72 C62 -7.0(3) . .
C63 C62 C72 C73 -6.5(5) . .
C61 C62 C72 C73 166.9(2) . .
C63 C62 C72 C71 -175.3(3) . .
C61 C62 C72 C71 -2.0(3) . .
C71 C72 C73 C74 10.5(4) . .
C62 C72 C73 C74 -157.4(3) . .
C72 C73 C74 C75 -1.6(4) . .
C73 C74 C75 C76 -8.9(3) . .
C73 C74 C75 C95 156.1(2) . 3_557
C72 C71 C76 C75 -2.2(4) . .
C51 C71 C76 C75 164.3(2) . .
C74 C75 C76 C71 10.8(3) . .
C95 C75 C76 C71 -154.3(2) 3_557 .
C91 C51 C81 C86 171.8(3) . .
C71 C51 C81 C86 42.3(4) . .
C61 C51 C81 C86 -67.5(3) . .
C91 C51 C81 C82 -15.9(2) . .
C71 C51 C81 C82 -145.4(2) . .
C61 C51 C81 C82 104.8(2) . .
C86 C81 C82 C83 1.3(4) . .
C51 C81 C82 C83 -171.7(2) . .
C86 C81 C82 C92 -175.2(2) . .
C51 C81 C82 C92 11.8(3) . .
C81 C82 C83 C84 -0.5(4) . .
C92 C82 C83 C84 175.0(3) . .
C82 C83 C84 C85 -1.0(4) . .
C83 C84 C85 C86 1.7(4) . .
C84 C85 C86 C81 -0.8(4) . .
C82 C81 C86 C85 -0.6(4) . .
C51 C81 C86 C85 170.9(2) . .
C71 C51 C91 C96 -24.5(3) . .
C81 C51 C91 C96 -154.9(2) . .
C61 C51 C91 C96 94.5(3) . .
C71 C51 C91 C92 145.0(2) . .
C81 C51 C91 C92 14.6(2) . .
C61 C51 C91 C92 -96.0(2) . .
C96 C91 C92 C93 -9.7(3) . .
C51 C91 C92 C93 179.9(2) . .
C96 C91 C92 C82 161.9(2) . .
C51 C91 C92 C82 -8.5(3) . .
C83 C82 C92 C93 -7.9(5) . .
C81 C82 C92 C93 168.0(3) . .
C83 C82 C92 C91 -178.0(3) . .
C81 C82 C92 C91 -2.1(3) . .
C91 C92 C93 C94 9.8(3) . .
C82 C92 C93 C94 -159.4(3) . .
C92 C93 C94 C95 0.9(4) . .
C93 C94 C95 C96 -11.7(3) . .
C93 C94 C95 C75 153.2(2) . 3_557
C92 C91 C96 C95 -1.4(3) . .
C51 C91 C96 C95 167.1(2) . .
C94 C95 C96 C91 11.8(3) . .
C75 C95 C96 C91 -153.4(2) 3_557 .
