#------------------------------------------------------------------------------
#$Date: 2019-10-01 10:39:37 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234256.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_7234256
loop_
_publ_author_name
'Haoke Zhang'
'Hongkun Li'
'Jia Wang'
'Jingzhi Sun'
'Anjun Qin'
'Ben Zhong Tang'
_publ_section_title
;
 Axial chiral aggregation-induced emission luminogens with
 aggregation-annihilated circular dichroism effect
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5162
_journal_page_last               5166
_journal_paper_doi               10.1039/C5TC00629E
_journal_volume                  3
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C84 H74 O2, C H2 Cl2'
_chemical_formula_sum            'C85 H76 Cl2 O2'
_chemical_formula_weight         1200.36
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.286(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8354(2)
_cell_length_b                   9.6965(3)
_cell_length_c                   34.4455(9)
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5170
_cell_measurement_theta_min      4.5800
_cell_volume                     3284.99(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9734
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000  120.0000 108

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   98.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   98.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega   80.00  160.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00  108.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   49.00  117.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega  136.00  177.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00  115.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
 11 omega   52.00  144.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   90.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega  101.00  171.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000 -180.0000 70
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0054623000
_diffrn_orient_matrix_UB_12      0.0381575000
_diffrn_orient_matrix_UB_13      0.0433997000
_diffrn_orient_matrix_UB_21      -0.0643129000
_diffrn_orient_matrix_UB_22      0.1400426000
_diffrn_orient_matrix_UB_23      -0.0104956000
_diffrn_orient_matrix_UB_31      -0.1427354000
_diffrn_orient_matrix_UB_32      -0.0644387000
_diffrn_orient_matrix_UB_33      0.0028256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19231
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         75.47
_diffrn_reflns_theta_min         4.68
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.069(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+1.9265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                10221
_reflns_number_total             11776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-5162.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3285.01(15)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7234256
_chemical_oxdiff_formula         'C84 H84 O2'
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7134(2) 0.6052(3) 0.28420(6) 0.0234(5) Uani 1 1 d . . .
O2 O 0.6142(2) 0.3165(3) 0.22974(7) 0.0259(5) Uani 1 1 d . . .
C1 C 0.8082(3) 0.3808(4) 0.28476(9) 0.0219(6) Uani 1 1 d . . .
C2 C 0.7435(3) 0.4855(4) 0.30416(9) 0.0217(6) Uani 1 1 d . . .
C3 C 0.7099(3) 0.4752(4) 0.34460(9) 0.0212(6) Uani 1 1 d . . .
C4 C 0.7438(3) 0.3545(4) 0.36348(9) 0.0229(6) Uani 1 1 d . . .
H4 H 0.7227 0.3454 0.3902 0.027 Uiso 1 1 calc R . .
C5 C 0.8086(3) 0.2441(4) 0.34443(9) 0.0227(6) Uani 1 1 d . . .
C6 C 0.8401(3) 0.1196(4) 0.36427(10) 0.0266(7) Uani 1 1 d . . .
H6 H 0.8168 0.1100 0.3909 0.032 Uiso 1 1 calc R . .
C7 C 0.9034(4) 0.0137(4) 0.34551(11) 0.0297(7) Uani 1 1 d . . .
H7 H 0.9243 -0.0687 0.3592 0.036 Uiso 1 1 calc R . .
C8 C 0.9381(4) 0.0257(4) 0.30596(11) 0.0312(8) Uani 1 1 d . . .
H8 H 0.9816 -0.0487 0.2931 0.037 Uiso 1 1 calc R . .
C9 C 0.9091(3) 0.1447(4) 0.28623(10) 0.0272(7) Uani 1 1 d . . .
H9 H 0.9335 0.1523 0.2597 0.033 Uiso 1 1 calc R . .
C10 C 0.8429(3) 0.2574(4) 0.30473(9) 0.0234(6) Uani 1 1 d . . .
C11 C 0.8368(3) 0.3967(4) 0.24246(9) 0.0215(6) Uani 1 1 d . . .
C12 C 0.7376(3) 0.3620(4) 0.21563(9) 0.0232(7) Uani 1 1 d . . .
C13 C 0.7573(3) 0.3768(4) 0.17461(9) 0.0237(7) Uani 1 1 d . . .
C14 C 0.8805(3) 0.4289(4) 0.16224(9) 0.0244(7) Uani 1 1 d . . .
H14 H 0.8952 0.4408 0.1352 0.029 Uiso 1 1 calc R . .
C15 C 0.9851(3) 0.4651(4) 0.18850(9) 0.0244(7) Uani 1 1 d . . .
C16 C 1.1105(3) 0.5180(4) 0.17512(10) 0.0269(7) Uani 1 1 d . . .
H16 H 1.1244 0.5305 0.1481 0.032 Uiso 1 1 calc R . .
C17 C 1.2126(4) 0.5514(4) 0.20101(11) 0.0298(8) Uani 1 1 d . . .
H17 H 1.2966 0.5866 0.1918 0.036 Uiso 1 1 calc R . .
C18 C 1.1926(4) 0.5333(4) 0.24091(11) 0.0308(8) Uani 1 1 d . . .
H18 H 1.2633 0.5570 0.2586 0.037 Uiso 1 1 calc R . .
C19 C 1.0717(4) 0.4817(4) 0.25491(10) 0.0268(7) Uani 1 1 d . . .
H19 H 1.0603 0.4688 0.2820 0.032 Uiso 1 1 calc R . .
C20 C 0.9645(3) 0.4480(4) 0.22898(9) 0.0211(6) Uani 1 1 d . . .
C21 C 0.5709(3) 0.6217(4) 0.27404(9) 0.0261(7) Uani 1 1 d . . .
H21A H 0.5144 0.6148 0.2977 0.031 Uiso 1 1 calc R . .
H21B H 0.5427 0.5479 0.2559 0.031 Uiso 1 1 calc R . .
C22 C 0.5508(4) 0.7616(4) 0.25517(11) 0.0309(8) Uani 1 1 d . . .
H22A H 0.5972 0.8320 0.2713 0.037 Uiso 1 1 calc R . .
H22B H 0.4524 0.7834 0.2551 0.037 Uiso 1 1 calc R . .
C23 C 0.6040(5) 0.7729(5) 0.21310(13) 0.0448(10) Uani 1 1 d . . .
H23A H 0.5708 0.6919 0.1984 0.054 Uiso 1 1 calc R . .
H23B H 0.5630 0.8559 0.2011 0.054 Uiso 1 1 calc R . .
C24 C 0.7543(5) 0.7813(5) 0.20826(13) 0.0446(10) Uani 1 1 d . . .
H24A H 0.7970 0.6986 0.2199 0.054 Uiso 1 1 calc R . .
H24B H 0.7890 0.8633 0.2223 0.054 Uiso 1 1 calc R . .
C25 C 0.7953(6) 0.7912(5) 0.16482(14) 0.0531(13) Uani 1 1 d . . .
H25A H 0.8954 0.7846 0.1629 0.064 Uiso 1 1 calc R . .
H25B H 0.7560 0.7115 0.1507 0.064 Uiso 1 1 calc R . .
C26 C 0.7488(5) 0.9230(5) 0.14513(12) 0.0403(9) Uani 1 1 d . . .
H26A H 0.7859 0.9268 0.1188 0.060 Uiso 1 1 calc R . .
H26B H 0.7812 1.0026 0.1601 0.060 Uiso 1 1 calc R . .
H26C H 0.6493 0.9246 0.1438 0.060 Uiso 1 1 calc R . .
C31 C 0.5913(4) 0.1714(4) 0.22645(10) 0.0288(7) Uani 1 1 d . . .
H31A H 0.6603 0.1200 0.2417 0.035 Uiso 1 1 calc R . .
H31B H 0.5974 0.1423 0.1990 0.035 Uiso 1 1 calc R . .
C32 C 0.4515(4) 0.1430(4) 0.24191(11) 0.0344(8) Uani 1 1 d . . .
H32A H 0.3843 0.1952 0.2262 0.041 Uiso 1 1 calc R . .
H32B H 0.4313 0.0436 0.2387 0.041 Uiso 1 1 calc R . .
C33 C 0.4344(5) 0.1807(6) 0.28383(12) 0.0435(10) Uani 1 1 d . . .
H33A H 0.4558 0.2797 0.2874 0.052 Uiso 1 1 calc R . .
H33B H 0.4994 0.1268 0.2998 0.052 Uiso 1 1 calc R . .
C34 C 0.2902(5) 0.1529(6) 0.29795(13) 0.0486(11) Uani 1 1 d . . .
H34A H 0.2262 0.2078 0.2820 0.058 Uiso 1 1 calc R . .
H34B H 0.2690 0.0543 0.2935 0.058 Uiso 1 1 calc R . .
C35 C 0.2654(6) 0.1858(7) 0.34015(15) 0.0606(14) Uani 1 1 d . . .
H35A H 0.1755 0.1485 0.3476 0.073 Uiso 1 1 calc R . .
H35B H 0.3351 0.1381 0.3561 0.073 Uiso 1 1 calc R . .
C36 C 0.2691(8) 0.3369(7) 0.34956(15) 0.0671(16) Uani 1 1 d . . .
H36A H 0.3522 0.3777 0.3390 0.101 Uiso 1 1 calc R . .
H36B H 0.2677 0.3492 0.3778 0.101 Uiso 1 1 calc R . .
H36C H 0.1896 0.3823 0.3380 0.101 Uiso 1 1 calc R . .
C40 C 0.4290(4) 0.9111(4) 0.42763(9) 0.0242(7) Uani 1 1 d . . .
C41 C 0.5033(3) 0.7978(4) 0.40738(9) 0.0243(7) Uani 1 1 d . . .
C42 C 0.6078(3) 0.8290(4) 0.38159(10) 0.0257(7) Uani 1 1 d . . .
H42 H 0.6341 0.9225 0.3782 0.031 Uiso 1 1 calc R . .
C43 C 0.6741(3) 0.7269(4) 0.36077(9) 0.0249(7) Uani 1 1 d . . .
H43 H 0.7427 0.7515 0.3427 0.030 Uiso 1 1 calc R . .
C44 C 0.6408(3) 0.5881(4) 0.36608(9) 0.0232(6) Uani 1 1 d . . .
C45 C 0.5385(3) 0.5565(4) 0.39317(10) 0.0253(7) Uani 1 1 d . . .
H45 H 0.5155 0.4628 0.3978 0.030 Uiso 1 1 calc R . .
C46 C 0.4709(3) 0.6591(4) 0.41321(9) 0.0252(7) Uani 1 1 d . . .
H46 H 0.4018 0.6350 0.4311 0.030 Uiso 1 1 calc R . .
C50 C 0.2920(3) 0.9206(4) 0.42677(9) 0.0238(7) Uani 1 1 d . . .
C51 C 0.2072(3) 0.8295(4) 0.40141(10) 0.0255(7) Uani 1 1 d . . .
C52 C 0.2323(4) 0.8175(4) 0.36200(10) 0.0283(7) Uani 1 1 d . . .
H52 H 0.3045 0.8684 0.3507 0.034 Uiso 1 1 calc R . .
C53 C 0.1530(4) 0.7316(4) 0.33876(11) 0.0336(8) Uani 1 1 d . . .
H53 H 0.1707 0.7251 0.3117 0.040 Uiso 1 1 calc R . .
C54 C 0.0484(4) 0.6556(4) 0.35494(12) 0.0361(8) Uani 1 1 d . . .
H54 H -0.0052 0.5964 0.3391 0.043 Uiso 1 1 calc R . .
C55 C 0.0224(4) 0.6660(5) 0.39406(11) 0.0352(8) Uani 1 1 d . . .
H55 H -0.0491 0.6138 0.4052 0.042 Uiso 1 1 calc R . .
C56 C 0.1001(4) 0.7523(4) 0.41714(10) 0.0307(8) Uani 1 1 d . . .
H56 H 0.0807 0.7594 0.4441 0.037 Uiso 1 1 calc R . .
C61 C 0.5199(3) 1.0128(4) 0.44765(9) 0.0237(7) Uani 1 1 d . . .
C62 C 0.6237(4) 0.9667(4) 0.47193(10) 0.0294(7) Uani 1 1 d . . .
H62 H 0.6356 0.8704 0.4758 0.035 Uiso 1 1 calc R . .
C63 C 0.7103(4) 1.0582(4) 0.49060(10) 0.0319(8) Uani 1 1 d . . .
H63 H 0.7803 1.0250 0.5072 0.038 Uiso 1 1 calc R . .
C64 C 0.6938(4) 1.1978(4) 0.48483(10) 0.0306(8) Uani 1 1 d . . .
H64 H 0.7533 1.2609 0.4974 0.037 Uiso 1 1 calc R . .
C65 C 0.5915(4) 1.2468(4) 0.46094(9) 0.0265(7) Uani 1 1 d . . .
H65 H 0.5798 1.3432 0.4574 0.032 Uiso 1 1 calc R . .
C66 C 0.5053(3) 1.1539(4) 0.44201(9) 0.0254(7) Uani 1 1 d . . .
H66 H 0.4361 1.1875 0.4251 0.030 Uiso 1 1 calc R . .
C71 C 0.2162(3) 1.0261(4) 0.44956(10) 0.0251(7) Uani 1 1 d . . .
C72 C 0.2460(4) 1.0548(4) 0.48867(10) 0.0288(7) Uani 1 1 d . . .
H72 H 0.3124 1.0016 0.5021 0.035 Uiso 1 1 calc R . .
C73 C 0.1785(4) 1.1607(4) 0.50787(10) 0.0321(8) Uani 1 1 d . . .
H73 H 0.1986 1.1783 0.5344 0.039 Uiso 1 1 calc R . .
C74 C 0.0830(4) 1.2404(4) 0.48896(12) 0.0363(9) Uani 1 1 d . . .
H74 H 0.0405 1.3152 0.5020 0.044 Uiso 1 1 calc R . .
C75 C 0.0493(4) 1.2103(4) 0.45054(12) 0.0355(8) Uani 1 1 d . . .
H75 H -0.0179 1.2634 0.4374 0.043 Uiso 1 1 calc R . .
C76 C 0.1138(4) 1.1031(4) 0.43142(10) 0.0309(7) Uani 1 1 d . . .
H76 H 0.0880 1.0816 0.4055 0.037 Uiso 1 1 calc R . .
C80 C 0.3287(3) 0.2309(4) 0.06539(10) 0.0243(7) Uani 1 1 d . . .
C81 C 0.4400(3) 0.2664(4) 0.09333(9) 0.0241(7) Uani 1 1 d . . .
C82 C 0.4117(3) 0.3384(4) 0.12718(10) 0.0270(7) Uani 1 1 d . . .
H82 H 0.3203 0.3628 0.1326 0.032 Uiso 1 1 calc R . .
C83 C 0.5131(4) 0.3758(4) 0.15325(10) 0.0272(7) Uani 1 1 d . . .
H83 H 0.4902 0.4258 0.1760 0.033 Uiso 1 1 calc R . .
C84 C 0.6477(3) 0.3409(4) 0.14644(9) 0.0236(7) Uani 1 1 d . . .
C85 C 0.6783(3) 0.2699(4) 0.11198(9) 0.0250(7) Uani 1 1 d . . .
H85 H 0.7698 0.2453 0.1066 0.030 Uiso 1 1 calc R . .
C86 C 0.5765(3) 0.2352(4) 0.08565(9) 0.0256(7) Uani 1 1 d . . .
H86 H 0.5997 0.1898 0.0621 0.031 Uiso 1 1 calc R . .
C90 C 0.2091(3) 0.1770(4) 0.07880(9) 0.0240(6) Uani 1 1 d . . .
C91 C 0.1995(4) 0.1101(4) 0.11769(9) 0.0265(7) Uani 1 1 d . . .
C92 C 0.2948(4) 0.0128(5) 0.12949(12) 0.0359(8) Uani 1 1 d . . .
H92 H 0.3710 -0.0056 0.1135 0.043 Uiso 1 1 calc R . .
C93 C 0.2806(5) -0.0578(5) 0.16411(14) 0.0475(11) Uani 1 1 d . . .
H93 H 0.3454 -0.1258 0.1714 0.057 Uiso 1 1 calc R . .
C94 C 0.1707(5) -0.0289(6) 0.18843(13) 0.0547(14) Uani 1 1 d . . .
H94 H 0.1610 -0.0762 0.2124 0.066 Uiso 1 1 calc R . .
C95 C 0.0776(5) 0.0678(6) 0.17739(12) 0.0499(12) Uani 1 1 d . . .
H95 H 0.0037 0.0887 0.1940 0.060 Uiso 1 1 calc R . .
C96 C 0.0894(4) 0.1360(5) 0.14222(10) 0.0340(8) Uani 1 1 d . . .
H96 H 0.0220 0.2010 0.1347 0.041 Uiso 1 1 calc R . .
C101 C 0.3577(3) 0.2572(4) 0.02374(9) 0.0259(7) Uani 1 1 d . . .
C102 C 0.4321(4) 0.3694(4) 0.01135(11) 0.0304(7) Uani 1 1 d . . .
H102 H 0.4611 0.4364 0.0297 0.036 Uiso 1 1 calc R . .
C103 C 0.4651(4) 0.3863(5) -0.02749(11) 0.0345(8) Uani 1 1 d . . .
H103 H 0.5163 0.4645 -0.0353 0.041 Uiso 1 1 calc R . .
C104 C 0.4251(4) 0.2919(5) -0.05462(10) 0.0374(9) Uani 1 1 d . . .
H104 H 0.4489 0.3039 -0.0811 0.045 Uiso 1 1 calc R . .
C105 C 0.3485(4) 0.1772(5) -0.04309(10) 0.0355(8) Uani 1 1 d . . .
H105 H 0.3195 0.1110 -0.0617 0.043 Uiso 1 1 calc R . .
C106 C 0.3154(4) 0.1609(5) -0.00418(10) 0.0314(8) Uani 1 1 d . . .
H106 H 0.2632 0.0833 0.0036 0.038 Uiso 1 1 calc R . .
C111 C 0.0809(3) 0.1831(4) 0.05604(9) 0.0254(7) Uani 1 1 d . . .
C112 C 0.0410(4) 0.3043(4) 0.03781(10) 0.0317(8) Uani 1 1 d . . .
H112 H 0.0992 0.3824 0.0387 0.038 Uiso 1 1 calc R . .
C113 C -0.0819(4) 0.3134(5) 0.01843(11) 0.0407(10) Uani 1 1 d . . .
H113 H -0.1073 0.3978 0.0064 0.049 Uiso 1 1 calc R . .
C114 C -0.1677(4) 0.2022(5) 0.01632(10) 0.0410(10) Uani 1 1 d . . .
H114 H -0.2514 0.2089 0.0026 0.049 Uiso 1 1 calc R . .
C115 C -0.1311(4) 0.0789(5) 0.03452(11) 0.0364(9) Uani 1 1 d . . .
H115 H -0.1895 0.0010 0.0330 0.044 Uiso 1 1 calc R . .
C116 C -0.0087(4) 0.0705(4) 0.05489(10) 0.0280(7) Uani 1 1 d . . .
H116 H 0.0143 -0.0122 0.0681 0.034 Uiso 1 1 calc R . .
C1S C 0.1417(5) 0.7390(5) 0.08509(15) 0.0477(10) Uani 1 1 d . . .
H1SA H 0.1635 0.8128 0.0663 0.057 Uiso 1 1 calc R . .
H1SB H 0.1380 0.7812 0.1112 0.057 Uiso 1 1 calc R . .
Cl1 Cl -0.01908(12) 0.66967(14) 0.07358(3) 0.0512(3) Uani 1 1 d . . .
Cl2 Cl 0.27144(12) 0.61535(14) 0.08439(4) 0.0547(3) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 O1 C21 114.7(3) . .
C12 O2 C31 115.1(3) . .
C2 C1 C10 119.9(3) . .
C2 C1 C11 119.2(3) . .
C10 C1 C11 120.9(3) . .
O1 C2 C3 119.4(3) . .
C1 C2 O1 118.6(3) . .
C1 C2 C3 122.0(3) . .
C2 C3 C44 122.6(3) . .
C4 C3 C2 117.4(3) . .
C4 C3 C44 120.0(3) . .
C3 C4 C5 122.3(3) . .
C4 C5 C6 121.3(3) . .
C4 C5 C10 119.4(3) . .
C10 C5 C6 119.3(3) . .
C7 C6 C5 120.7(3) . .
C6 C7 C8 120.5(3) . .
C9 C8 C7 119.9(3) . .
C8 C9 C10 121.3(3) . .
C1 C10 C9 122.6(3) . .
C5 C10 C1 119.1(3) . .
C5 C10 C9 118.3(3) . .
C12 C11 C1 119.4(3) . .
C12 C11 C20 119.1(3) . .
C20 C11 C1 121.5(3) . .
O2 C12 C13 120.1(3) . .
C11 C12 O2 117.4(3) . .
C11 C12 C13 122.4(3) . .
C12 C13 C84 121.2(3) . .
C14 C13 C12 117.6(3) . .
C14 C13 C84 121.2(3) . .
C13 C14 C15 122.1(3) . .
C14 C15 C16 121.0(3) . .
C14 C15 C20 119.5(3) . .
C16 C15 C20 119.4(3) . .
C17 C16 C15 120.5(3) . .
C16 C17 C18 120.0(3) . .
C19 C18 C17 120.9(3) . .
C18 C19 C20 120.2(3) . .
C15 C20 C11 119.3(3) . .
C19 C20 C11 121.8(3) . .
C19 C20 C15 118.9(3) . .
O1 C21 C22 109.1(3) . .
C21 C22 C23 114.9(3) . .
C24 C23 C22 116.7(4) . .
C23 C24 C25 111.9(4) . .
C26 C25 C24 113.8(4) . .
O2 C31 C32 107.2(3) . .
C33 C32 C31 113.8(3) . .
C32 C33 C34 111.9(4) . .
C35 C34 C33 115.1(4) . .
C36 C35 C34 114.2(5) . .
C41 C40 C61 114.0(3) . .
C50 C40 C41 122.0(3) . .
C50 C40 C61 123.9(3) . .
C42 C41 C40 120.1(3) . .
C42 C41 C46 118.0(3) . .
C46 C41 C40 121.9(3) . .
C43 C42 C41 121.6(3) . .
C42 C43 C44 120.6(3) . .
C43 C44 C3 122.4(3) . .
C43 C44 C45 117.7(3) . .
C45 C44 C3 119.9(3) . .
C46 C45 C44 121.3(3) . .
C45 C46 C41 120.7(3) . .
C40 C50 C51 121.8(3) . .
C40 C50 C71 122.4(3) . .
C71 C50 C51 115.7(3) . .
C52 C51 C50 121.4(3) . .
C52 C51 C56 118.1(3) . .
C56 C51 C50 120.5(3) . .
C51 C52 C53 120.8(4) . .
C54 C53 C52 120.1(3) . .
C55 C54 C53 119.8(4) . .
C54 C55 C56 120.2(4) . .
C55 C56 C51 121.0(3) . .
C62 C61 C40 120.0(3) . .
C66 C61 C40 121.6(3) . .
C66 C61 C62 118.4(3) . .
C63 C62 C61 121.4(4) . .
C64 C63 C62 119.4(3) . .
C63 C64 C65 120.6(4) . .
C64 C65 C66 119.7(4) . .
C61 C66 C65 120.5(3) . .
C72 C71 C50 122.6(3) . .
C76 C71 C50 119.4(3) . .
C76 C71 C72 117.9(3) . .
C73 C72 C71 120.3(4) . .
C74 C73 C72 121.0(3) . .
C73 C74 C75 119.3(3) . .
C76 C75 C74 120.1(4) . .
C75 C76 C71 121.2(3) . .
C90 C80 C81 119.9(3) . .
C90 C80 C101 124.1(3) . .
C101 C80 C81 116.0(3) . .
C82 C81 C80 120.5(3) . .
C82 C81 C86 117.6(3) . .
C86 C81 C80 121.9(3) . .
C83 C82 C81 121.9(3) . .
C84 C83 C82 120.7(3) . .
C83 C84 C13 121.4(3) . .
C83 C84 C85 118.1(3) . .
C85 C84 C13 120.5(3) . .
C86 C85 C84 120.9(3) . .
C85 C86 C81 120.8(3) . .
C80 C90 C91 121.8(3) . .
C80 C90 C111 122.4(3) . .
C111 C90 C91 115.8(3) . .
C92 C91 C90 120.8(3) . .
C92 C91 C96 117.9(4) . .
C96 C91 C90 121.1(3) . .
C93 C92 C91 121.2(4) . .
C92 C93 C94 119.9(4) . .
C95 C94 C93 119.4(4) . .
C94 C95 C96 120.9(4) . .
C95 C96 C91 120.7(4) . .
C102 C101 C80 122.6(3) . .
C102 C101 C106 118.0(3) . .
C106 C101 C80 119.3(3) . .
C101 C102 C103 121.2(4) . .
C104 C103 C102 120.9(4) . .
C103 C104 C105 119.5(3) . .
C106 C105 C104 119.5(4) . .
C105 C106 C101 121.0(4) . .
C112 C111 C90 120.8(3) . .
C112 C111 C116 118.0(3) . .
C116 C111 C90 121.1(3) . .
C113 C112 C111 121.2(4) . .
C114 C113 C112 120.8(4) . .
C113 C114 C115 119.5(3) . .
C116 C115 C114 119.8(4) . .
C115 C116 C111 120.7(4) . .
Cl2 C1S Cl1 112.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.380(4) .
O1 C21 1.451(4) .
O2 C12 1.382(4) .
O2 C31 1.429(5) .
C1 C2 1.374(5) .
C1 C10 1.421(5) .
C1 C11 1.493(4) .
C2 C3 1.437(4) .
C3 C4 1.379(5) .
C3 C44 1.487(5) .
C4 C5 1.410(5) .
C5 C6 1.420(5) .
C5 C10 1.416(4) .
C6 C7 1.366(5) .
C7 C8 1.411(5) .
C8 C9 1.369(5) .
C9 C10 1.424(5) .
C11 C12 1.382(4) .
C11 C20 1.431(4) .
C12 C13 1.435(4) .
C13 C14 1.382(5) .
C13 C84 1.488(4) .
C14 C15 1.411(5) .
C15 C16 1.415(5) .
C15 C20 1.420(4) .
C16 C17 1.378(5) .
C17 C18 1.401(5) .
C18 C19 1.379(5) .
C19 C20 1.417(5) .
C21 C22 1.516(5) .
C22 C23 1.547(5) .
C23 C24 1.490(7) .
C24 C25 1.554(6) .
C25 C26 1.516(6) .
C31 C32 1.503(5) .
C32 C33 1.500(5) .
C33 C34 1.525(6) .
C34 C35 1.509(6) .
C35 C36 1.501(9) .
C40 C41 1.494(5) .
C40 C50 1.351(5) .
C40 C61 1.497(5) .
C41 C42 1.395(5) .
C41 C46 1.397(5) .
C42 C43 1.388(5) .
C43 C44 1.397(5) .
C44 C45 1.409(5) .
C45 C46 1.383(5) .
C50 C51 1.494(5) .
C50 C71 1.491(5) .
C51 C52 1.386(5) .
C51 C56 1.403(5) .
C52 C53 1.392(5) .
C53 C54 1.385(6) .
C54 C55 1.376(6) .
C55 C56 1.381(5) .
C61 C62 1.391(5) .
C61 C66 1.389(5) .
C62 C63 1.385(6) .
C63 C64 1.378(6) .
C64 C65 1.381(5) .
C65 C66 1.396(5) .
C71 C72 1.405(5) .
C71 C76 1.399(5) .
C72 C73 1.392(5) .
C73 C74 1.378(6) .
C74 C75 1.393(6) .
C75 C76 1.386(5) .
C80 C81 1.494(4) .
C80 C90 1.370(5) .
C80 C101 1.486(5) .
C81 C82 1.388(5) .
C81 C86 1.403(5) .
C82 C83 1.387(5) .
C83 C84 1.387(5) .
C84 C85 1.406(5) .
C85 C86 1.389(5) .
C90 C91 1.492(5) .
C90 C111 1.482(4) .
C91 C92 1.390(6) .
C91 C96 1.399(5) .
C92 C93 1.382(6) .
C93 C94 1.400(8) .
C94 C95 1.363(8) .
C95 C96 1.385(6) .
C101 C102 1.380(6) .
C101 C106 1.403(5) .
C102 C103 1.388(5) .
C103 C104 1.365(6) .
C104 C105 1.402(7) .
C105 C106 1.390(5) .
C111 C112 1.388(5) .
C111 C116 1.404(5) .
C112 C113 1.380(5) .
C113 C114 1.371(7) .
C114 C115 1.396(7) .
C115 C116 1.392(5) .
C1S Cl1 1.761(5) .
C1S Cl2 1.751(5) .
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
O1 C2 C3 C4 -179.1(3) . . . .
O1 C2 C3 C44 1.1(5) . . . .
O1 C21 C22 C23 74.1(4) . . . .
O2 C12 C13 C14 177.0(3) . . . .
O2 C12 C13 C84 -1.3(5) . . . .
O2 C31 C32 C33 -61.4(4) . . . .
C1 C2 C3 C4 -0.6(5) . . . .
C1 C2 C3 C44 179.6(3) . . . .
C1 C11 C12 O2 1.4(5) . . . .
C1 C11 C12 C13 179.0(3) . . . .
C1 C11 C20 C15 -178.1(3) . . . .
C1 C11 C20 C19 2.2(5) . . . .
C2 O1 C21 C22 175.6(3) . . . .
C2 C1 C10 C5 0.7(5) . . . .
C2 C1 C10 C9 179.5(3) . . . .
C2 C1 C11 C12 -85.3(4) . . . .
C2 C1 C11 C20 94.2(4) . . . .
C2 C3 C4 C5 -0.1(5) . . . .
C2 C3 C44 C43 -40.8(5) . . . .
C2 C3 C44 C45 139.7(3) . . . .
C3 C4 C5 C6 -178.7(3) . . . .
C3 C4 C5 C10 1.2(5) . . . .
C3 C44 C45 C46 -179.1(3) . . . .
C4 C3 C44 C43 139.4(3) . . . .
C4 C3 C44 C45 -40.1(5) . . . .
C4 C5 C6 C7 -179.7(3) . . . .
C4 C5 C10 C1 -1.5(5) . . . .
C4 C5 C10 C9 179.7(3) . . . .
C5 C6 C7 C8 -0.4(5) . . . .
C6 C5 C10 C1 178.4(3) . . . .
C6 C5 C10 C9 -0.4(5) . . . .
C6 C7 C8 C9 0.4(6) . . . .
C7 C8 C9 C10 -0.5(5) . . . .
C8 C9 C10 C1 -178.3(3) . . . .
C8 C9 C10 C5 0.5(5) . . . .
C10 C1 C2 O1 178.8(3) . . . .
C10 C1 C2 C3 0.3(5) . . . .
C10 C1 C11 C12 92.6(4) . . . .
C10 C1 C11 C20 -87.8(4) . . . .
C10 C5 C6 C7 0.3(5) . . . .
C11 C1 C2 O1 -3.3(4) . . . .
C11 C1 C2 C3 178.3(3) . . . .
C11 C1 C10 C5 -177.2(3) . . . .
C11 C1 C10 C9 1.6(5) . . . .
C11 C12 C13 C14 -0.6(5) . . . .
C11 C12 C13 C84 -178.9(3) . . . .
C12 O2 C31 C32 -178.1(3) . . . .
C12 C11 C20 C15 1.4(5) . . . .
C12 C11 C20 C19 -178.2(3) . . . .
C12 C13 C14 C15 0.9(5) . . . .
C12 C13 C84 C83 41.6(5) . . . .
C12 C13 C84 C85 -138.3(4) . . . .
C13 C14 C15 C16 179.8(3) . . . .
C13 C14 C15 C20 -0.1(5) . . . .
C13 C84 C85 C86 179.6(3) . . . .
C14 C13 C84 C83 -136.7(4) . . . .
C14 C13 C84 C85 43.4(5) . . . .
C14 C15 C16 C17 -179.2(3) . . . .
C14 C15 C20 C11 -1.1(5) . . . .
C14 C15 C20 C19 178.5(3) . . . .
C15 C16 C17 C18 -0.1(6) . . . .
C16 C15 C20 C11 179.0(3) . . . .
C16 C15 C20 C19 -1.4(5) . . . .
C16 C17 C18 C19 0.3(6) . . . .
C17 C18 C19 C20 -1.0(6) . . . .
C18 C19 C20 C11 -178.8(4) . . . .
C18 C19 C20 C15 1.5(5) . . . .
C20 C11 C12 O2 -178.2(3) . . . .
C20 C11 C12 C13 -0.6(5) . . . .
C20 C15 C16 C17 0.7(5) . . . .
C21 O1 C2 C1 105.5(3) . . . .
C21 O1 C2 C3 -76.0(4) . . . .
C21 C22 C23 C24 -74.2(5) . . . .
C22 C23 C24 C25 179.5(4) . . . .
C23 C24 C25 C26 65.6(6) . . . .
C31 O2 C12 C11 -104.9(3) . . . .
C31 O2 C12 C13 77.4(4) . . . .
C31 C32 C33 C34 178.8(4) . . . .
C32 C33 C34 C35 178.9(5) . . . .
C33 C34 C35 C36 68.8(7) . . . .
C40 C41 C42 C43 -176.6(3) . . . .
C40 C41 C46 C45 178.0(3) . . . .
C40 C50 C51 C52 -52.5(5) . . . .
C40 C50 C51 C56 126.8(4) . . . .
C40 C50 C71 C72 -45.5(5) . . . .
C40 C50 C71 C76 132.7(4) . . . .
C40 C61 C62 C63 179.4(3) . . . .
C40 C61 C66 C65 -179.9(3) . . . .
C41 C40 C50 C51 -8.1(5) . . . .
C41 C40 C50 C71 174.7(3) . . . .
C41 C40 C61 C62 -49.0(4) . . . .
C41 C40 C61 C66 129.6(3) . . . .
C41 C42 C43 C44 -2.2(5) . . . .
C42 C41 C46 C45 -1.6(5) . . . .
C42 C43 C44 C3 -179.6(3) . . . .
C42 C43 C44 C45 -0.1(5) . . . .
C43 C44 C45 C46 1.5(5) . . . .
C44 C3 C4 C5 179.7(3) . . . .
C44 C45 C46 C41 -0.6(5) . . . .
C46 C41 C42 C43 3.0(5) . . . .
C50 C40 C41 C42 127.2(4) . . . .
C50 C40 C41 C46 -52.4(5) . . . .
C50 C40 C61 C62 132.5(4) . . . .
C50 C40 C61 C66 -48.9(5) . . . .
C50 C51 C52 C53 179.6(3) . . . .
C50 C51 C56 C55 -178.9(4) . . . .
C50 C71 C72 C73 175.6(3) . . . .
C50 C71 C76 C75 -174.2(3) . . . .
C51 C50 C71 C72 137.2(3) . . . .
C51 C50 C71 C76 -44.7(5) . . . .
C51 C52 C53 C54 -0.7(6) . . . .
C52 C51 C56 C55 0.4(6) . . . .
C52 C53 C54 C55 0.5(6) . . . .
C53 C54 C55 C56 0.2(6) . . . .
C54 C55 C56 C51 -0.6(6) . . . .
C56 C51 C52 C53 0.3(5) . . . .
C61 C40 C41 C42 -51.4(4) . . . .
C61 C40 C41 C46 129.1(3) . . . .
C61 C40 C50 C51 170.3(3) . . . .
C61 C40 C50 C71 -6.9(5) . . . .
C61 C62 C63 C64 -0.4(5) . . . .
C62 C61 C66 C65 -1.2(5) . . . .
C62 C63 C64 C65 0.5(6) . . . .
C63 C64 C65 C66 -1.0(5) . . . .
C64 C65 C66 C61 1.3(5) . . . .
C66 C61 C62 C63 0.8(5) . . . .
C71 C50 C51 C52 124.8(4) . . . .
C71 C50 C51 C56 -55.8(5) . . . .
C71 C72 C73 C74 -0.9(6) . . . .
C72 C71 C76 C75 4.0(6) . . . .
C72 C73 C74 C75 2.9(6) . . . .
C73 C74 C75 C76 -1.5(6) . . . .
C74 C75 C76 C71 -2.0(6) . . . .
C76 C71 C72 C73 -2.6(5) . . . .
C80 C81 C82 C83 -178.4(3) . . . .
C80 C81 C86 C85 179.7(3) . . . .
C80 C90 C91 C92 -47.7(5) . . . .
C80 C90 C91 C96 136.9(4) . . . .
C80 C90 C111 C112 -45.6(5) . . . .
C80 C90 C111 C116 139.7(4) . . . .
C80 C101 C102 C103 175.7(3) . . . .
C80 C101 C106 C105 -175.7(3) . . . .
C81 C80 C90 C91 -20.2(5) . . . .
C81 C80 C90 C111 158.9(3) . . . .
C81 C80 C101 C102 -36.8(5) . . . .
C81 C80 C101 C106 139.3(3) . . . .
C81 C82 C83 C84 -0.6(6) . . . .
C82 C81 C86 C85 2.9(5) . . . .
C82 C83 C84 C13 -178.3(3) . . . .
C82 C83 C84 C85 1.6(6) . . . .
C83 C84 C85 C86 -0.3(5) . . . .
C84 C13 C14 C15 179.2(3) . . . .
C84 C85 C86 C81 -2.0(6) . . . .
C86 C81 C82 C83 -1.6(6) . . . .
C90 C80 C81 C82 -45.8(5) . . . .
C90 C80 C81 C86 137.5(4) . . . .
C90 C80 C101 C102 143.5(4) . . . .
C90 C80 C101 C106 -40.4(5) . . . .
C90 C91 C92 C93 -174.7(4) . . . .
C90 C91 C96 C95 176.5(4) . . . .
C90 C111 C112 C113 -176.2(3) . . . .
C90 C111 C116 C115 177.8(3) . . . .
C91 C90 C111 C112 133.5(3) . . . .
C91 C90 C111 C116 -41.2(4) . . . .
C91 C92 C93 C94 -1.7(7) . . . .
C92 C91 C96 C95 1.0(6) . . . .
C92 C93 C94 C95 0.8(8) . . . .
C93 C94 C95 C96 1.0(8) . . . .
C94 C95 C96 C91 -1.9(7) . . . .
C96 C91 C92 C93 0.8(6) . . . .
C101 C80 C81 C82 134.4(4) . . . .
C101 C80 C81 C86 -42.2(5) . . . .
C101 C80 C90 C91 159.5(3) . . . .
C101 C80 C90 C111 -21.4(6) . . . .
C101 C102 C103 C104 -0.1(6) . . . .
C102 C101 C106 C105 0.7(5) . . . .
C102 C103 C104 C105 0.6(6) . . . .
C103 C104 C105 C106 -0.4(6) . . . .
C104 C105 C106 C101 -0.2(6) . . . .
C106 C101 C102 C103 -0.6(5) . . . .
C111 C90 C91 C92 133.2(4) . . . .
C111 C90 C91 C96 -42.2(5) . . . .
C111 C112 C113 C114 -0.6(6) . . . .
C112 C111 C116 C115 2.9(5) . . . .
C112 C113 C114 C115 1.0(6) . . . .
C113 C114 C115 C116 0.6(5) . . . .
C114 C115 C116 C111 -2.6(5) . . . .
C116 C111 C112 C113 -1.3(5) . . . .
