#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:55:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/29/1552930.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_1552930
loop_
_publ_author_name
'Mondelli, Pierluigi'
'Boschetto, Gabriele'
'Horton, Peter N.'
'Tiwana, Priti'
'Skylaris, Chris-Kriton'
'Coles, Simon J.'
'Krompiec, Michal'
'Morse, Graham'
_publ_section_title
;
 Meta-analysis: the molecular organization of non-fullerene acceptors
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              1062
_journal_page_last               1072
_journal_paper_doi               10.1039/C9MH01439J
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'C98 H96 N4 O6 S4, 2(C H Cl3)'
_chemical_formula_sum            'C100 H98 Cl6 N4 O6 S4'
_chemical_formula_weight         1792.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                114.697(5)
_cell_angle_beta                 103.822(4)
_cell_angle_gamma                90.890(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6526(3)
_cell_length_b                   16.4878(8)
_cell_length_c                   18.0435(8)
_cell_measurement_reflns_used    11203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.9610
_cell_measurement_theta_min      2.7830
_cell_volume                     2251.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    2.50    --    0.00  20.00  30.00  356
  2  ω    -84.00  94.00   0.50    2.50    --    5.00  59.00 166.23  356
  3  ω   -179.00  -1.00   0.50   12.00    --  -90.00  56.00 -81.99  356
  4  ω   -179.00  -1.00   0.50   12.00    --  -90.00  59.00 169.00  356
  5  ω   -179.00  -1.00   0.50   12.00    --  -90.00  30.00   0.00  356
  6  ω   -179.00  -6.00   0.50   12.00    --  -90.00  56.00 112.89  346
  7  ω   -176.00-149.00   0.50   12.00    --  -90.00  59.00  68.94   54
  8  ω   -175.00-147.00   0.50   12.00    --  -90.00  53.00-134.95   56
  9  ω    -73.00 -30.00   0.50   12.00    --  -90.00  53.00-134.95   86
 10  ω   -177.00 -89.00   0.50   12.00    --  -90.00  59.00 -37.07  176
 11  ω    -61.00 -31.00   0.50   12.00    --  -90.00  59.00 -37.07   60
 12  ω   -173.00 -75.00   0.50   12.00    --  -90.00  10.00-150.00  196
 13  ω    -49.00 -22.00   0.50   12.00    --  -90.00  10.00-150.00   54
 14  ω   -146.00  -3.00   0.50   12.00    --  -90.00  59.00  68.94  286
 15  ω   -108.00 -83.00   0.50   12.00    --  -90.00  59.00-111.52   50
 16  ω   -178.00  -2.00   0.50   12.00    --  -90.00  59.00 130.42  352
 17  ω   -177.00 -63.00   0.50   12.00    --  -90.00  58.00  17.09  228
 18  ω    -48.00 -20.00   0.50   12.00    --  -90.00  58.00  17.09   56
 19  ω   -178.00-113.00   0.50   12.00    --  -90.00  59.00 -73.21  130
 20  ω    -86.00 -59.00   0.50   12.00    --  -90.00  59.00 -73.21   54
 21  ω    -51.00 -19.00   0.50   12.00    --  -90.00  59.00 -73.21   64
 22  ω   -178.00 -45.00   0.50   12.00    --  -90.00  59.00-152.53  266
 23  ω    -39.00 -12.00   0.50   12.00    --  -90.00   0.00-150.00   54
 24  ω   -160.00  -9.00   0.50   12.00    --  -90.00  59.00  37.38  302
 25  ω   -161.00 -84.00   0.50   12.00    --  -90.00  59.00-143.83  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1772609000
_diffrn_orient_matrix_UB_12      0.0048791000
_diffrn_orient_matrix_UB_13      -0.0012295000
_diffrn_orient_matrix_UB_21      -0.0446113000
_diffrn_orient_matrix_UB_22      -0.0790866000
_diffrn_orient_matrix_UB_23      -0.0891951000
_diffrn_orient_matrix_UB_31      -0.0281484000
_diffrn_orient_matrix_UB_32      0.0669500000
_diffrn_orient_matrix_UB_33      -0.0396169000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38283
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         2.800
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       blade
_exptl_crystal_F_000             940
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of Pet. ether and chloroform'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8194
_refine_ls_number_restraints     588
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1197P)²+2.0232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6638
_reflns_number_total             8194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9mh01439j2.cif
_cod_data_source_block           m-4TICO
_cod_depositor_comments
;Adding full bibliography for 1552926--1552934.cif.

 Adding full bibliography for 1552926--1552934.cif.
;
_cod_original_cell_volume        2251.45(19)
_cod_database_code               1552930
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C98 H82 N4 O6 S4 CHCl3'
_chemical_oxdiff_usercomment     'Sample #17: OPN017 PE'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.594
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl51-C51 \\sim Cl63-C61
 with sigma of 0.02
 Cl52-C51 \\sim Cl61-C61
 with sigma of 0.02
 Cl53-C51 \\sim Cl62-C61
 with sigma of 0.02
 Cl51-Cl52 \\sim Cl63-Cl61
 with sigma of 0.04
 Cl51-Cl53 \\sim Cl63-Cl62
 with sigma of 0.04
 Cl52-Cl53 \\sim Cl61-Cl62
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl61 \\sim Cl62 \\sim Cl63 \\sim C61 \\sim Cl51 \\sim Cl52 \\sim Cl53 \\sim
C51: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=
 Sof(H46D)=Sof(C47B)=Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=
 Sof(C49B)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(Cl61)=Sof(Cl62)=Sof(Cl63)=Sof(C61)=Sof(H61)=1-FVAR(2)
 Sof(Cl51)=Sof(Cl52)=Sof(Cl53)=Sof(C51)=Sof(H51)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C61(H61), C51(H51)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C44(H44C,H44D), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,
 H48D)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C23(H23), C25(H25),
 C26(H26), C27(H27), C37(H37), C39(H39), C40(H40), C41(H41)
6.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C49(H49A,H49B,H49C), C49B(H49D,H49E,H49F)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 'Sample #17:OPN017'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.624
_oxdiff_exptl_absorpt_empirical_full_min 0.621
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S1 S 0.61382(10) 0.71062(6) 1.03913(6) 0.0428(2) Uani 1 1 d . U . . .
S2 S 0.48876(9) 0.95294(6) 1.09104(5) 0.0381(2) Uani 1 1 d . U . . .
O1 O 0.6186(4) 0.5945(2) 1.1036(2) 0.0633(8) Uani 1 1 d . U . . .
O2 O 0.1065(3) 0.77255(18) 0.68050(16) 0.0486(6) Uani 1 1 d . U . . .
O3 O 0.9299(3) 0.97238(18) 0.76826(16) 0.0470(6) Uani 1 1 d . U . . .
N1 N 0.9195(5) 0.4072(2) 0.8031(2) 0.0636(9) Uani 1 1 d . U . . .
N2 N 0.9713(4) 0.2118(2) 0.8999(2) 0.0598(9) Uani 1 1 d . U . . .
C1 C 0.6886(4) 0.5292(3) 1.0738(3) 0.0491(8) Uani 1 1 d . U . . .
C2 C 0.7481(4) 0.5034(2) 0.9984(2) 0.0448(8) Uani 1 1 d . U . . .
C3 C 0.8116(4) 0.4175(2) 0.9840(2) 0.0435(7) Uani 1 1 d . U . . .
C4 C 0.7997(4) 0.3961(2) 1.0549(2) 0.0443(8) Uani 1 1 d . U . . .
C5 C 0.7243(4) 0.4618(2) 1.1065(3) 0.0474(8) Uani 1 1 d . U . . .
C6 C 0.6956(5) 0.4603(3) 1.1786(3) 0.0528(9) Uani 1 1 d . U . . .
H6 H 0.644504 0.505917 1.213327 0.063 Uiso 1 1 calc R . . . .
C7 C 0.7435(5) 0.3905(3) 1.1979(3) 0.0550(9) Uani 1 1 d . U . . .
H7 H 0.723253 0.387053 1.246085 0.066 Uiso 1 1 calc R . . . .
C8 C 0.8209(5) 0.3255(3) 1.1480(3) 0.0562(10) Uani 1 1 d . U . . .
H8 H 0.855504 0.278976 1.163496 0.067 Uiso 1 1 calc R . . . .
C9 C 0.8493(4) 0.3264(3) 1.0759(3) 0.0499(8) Uani 1 1 d . U . . .
H9 H 0.901157 0.280764 1.041711 0.060 Uiso 1 1 calc R . . . .
C10 C 0.8738(4) 0.3649(3) 0.9188(2) 0.0479(8) Uani 1 1 d . U . . .
C11 C 0.8974(5) 0.3893(3) 0.8550(3) 0.0516(9) Uani 1 1 d . U . . .
C12 C 0.9275(5) 0.2802(3) 0.9103(3) 0.0511(9) Uani 1 1 d . U . . .
C13 C 0.7417(4) 0.5503(2) 0.9501(2) 0.0466(8) Uani 1 1 d . U . . .
H13 H 0.778972 0.520191 0.901200 0.056 Uiso 1 1 calc R . . . .
C14 C 0.6906(4) 0.6344(2) 0.9586(2) 0.0448(8) Uani 1 1 d . U . . .
C15 C 0.7001(4) 0.6682(2) 0.8998(2) 0.0441(8) Uani 1 1 d . U . . .
H15 H 0.737506 0.636504 0.851320 0.053 Uiso 1 1 calc R . . . .
C16 C 0.6498(4) 0.7520(2) 0.9195(2) 0.0399(7) Uani 1 1 d . U . . .
C17 C 0.6010(4) 0.7827(2) 0.9940(2) 0.0403(7) Uani 1 1 d . U . . .
C18 C 0.5506(4) 0.8699(2) 1.0106(2) 0.0382(7) Uani 1 1 d . U . . .
C19 C 0.5636(4) 0.8922(2) 0.9455(2) 0.0381(7) Uani 1 1 d . U . . .
C20 C 0.6300(4) 0.8195(2) 0.8805(2) 0.0381(7) Uani 1 1 d . U . . .
C21 C 0.5217(3) 0.9799(2) 0.9619(2) 0.0375(7) Uani 1 1 d . U . . .
C22 C 0.5158(4) 0.7741(2) 0.7913(2) 0.0394(7) Uani 1 1 d . U . . .
C23 C 0.3601(4) 0.7943(2) 0.7726(2) 0.0402(7) Uani 1 1 d . U . . .
H23 H 0.322631 0.839269 0.815572 0.048 Uiso 1 1 calc R . . . .
C24 C 0.2588(4) 0.7489(2) 0.6910(2) 0.0417(7) Uani 1 1 d . U . . .
C25 C 0.3123(4) 0.6839(3) 0.6265(2) 0.0462(8) Uani 1 1 d . U . . .
H25 H 0.243710 0.653994 0.570593 0.055 Uiso 1 1 calc R . . . .
C26 C 0.4680(4) 0.6639(3) 0.6458(2) 0.0476(8) Uani 1 1 d . U . . .
H26 H 0.505556 0.619237 0.602716 0.057 Uiso 1 1 calc R . . . .
C27 C 0.5694(4) 0.7082(2) 0.7269(2) 0.0444(8) Uani 1 1 d . U . . .
H27 H 0.675542 0.693755 0.738980 0.053 Uiso 1 1 calc R . . . .
C28 C 0.0015(4) 0.7333(3) 0.5968(2) 0.0487(8) Uani 1 1 d . U . . .
H28A H -0.003167 0.666888 0.571990 0.058 Uiso 1 1 calc R . . . .
H28B H 0.041555 0.755030 0.560488 0.058 Uiso 1 1 calc R . . . .
C29 C -0.1631(4) 0.7595(3) 0.6013(2) 0.0496(9) Uani 1 1 d . U . . .
H29A H -0.156150 0.825950 0.628194 0.060 Uiso 1 1 calc R . . . .
H29B H -0.202323 0.736729 0.637224 0.060 Uiso 1 1 calc R . . . .
C30 C -0.2826(4) 0.7218(3) 0.5136(2) 0.0490(8) Uani 1 1 d . U . . .
H30A H -0.272637 0.657343 0.482475 0.059 Uiso 1 1 calc R . . . .
H30B H -0.392853 0.725798 0.520419 0.059 Uiso 1 1 calc R . . . .
C31 C -0.2590(4) 0.7704(3) 0.4609(2) 0.0499(8) Uani 1 1 d . U . . .
H31A H -0.152768 0.761495 0.449378 0.060 Uiso 1 1 calc R . . . .
H31B H -0.258699 0.835788 0.494257 0.060 Uiso 1 1 calc R . . . .
C32 C -0.3876(5) 0.7384(3) 0.3772(2) 0.0507(9) Uani 1 1 d . U . . .
H32A H -0.494424 0.737015 0.387868 0.061 Uiso 1 1 calc R . . . .
H32B H -0.375127 0.676187 0.339790 0.061 Uiso 1 1 calc R . . . .
C33 C -0.3813(5) 0.7978(3) 0.3314(3) 0.0547(9) Uani 1 1 d . U . . .
H33A H -0.387942 0.860676 0.369997 0.066 Uiso 1 1 calc R . . . .
H33B H -0.276504 0.796694 0.318150 0.066 Uiso 1 1 calc R . . . .
C34 C -0.5143(5) 0.7691(3) 0.2501(3) 0.0550(9) Uani 1 1 d . U . . .
H34A H -0.498894 0.709787 0.208140 0.066 Uiso 1 1 calc R . . . .
H34B H -0.618838 0.762151 0.261562 0.066 Uiso 1 1 calc R . . . .
C35 C -0.5181(5) 0.8364(3) 0.2129(3) 0.0621(10) Uani 1 1 d . U . . .
H35A H -0.596413 0.811793 0.157127 0.093 Uiso 1 1 calc GR . . . .
H35B H -0.411479 0.848256 0.206931 0.093 Uiso 1 1 calc GR . . . .
H35C H -0.548890 0.892642 0.250536 0.093 Uiso 1 1 calc GR . . . .
C36 C 0.7909(4) 0.8606(2) 0.8804(2) 0.0383(7) Uani 1 1 d . U . . .
C37 C 0.7947(4) 0.8980(2) 0.8250(2) 0.0413(7) Uani 1 1 d . U . . .
H37 H 0.698531 0.895658 0.785076 0.050 Uiso 1 1 calc R . . . .
C38 C 0.9400(4) 0.9395(2) 0.8274(2) 0.0413(7) Uani 1 1 d . U . . .
C39 C 1.0795(4) 0.9444(2) 0.8862(2) 0.0420(7) Uani 1 1 d . U . . .
H39 H 1.177915 0.973058 0.888622 0.050 Uiso 1 1 calc R . . . .
C40 C 1.0745(4) 0.9070(2) 0.9421(2) 0.0418(7) Uani 1 1 d . U . . .
H40 H 1.170633 0.909987 0.982378 0.050 Uiso 1 1 calc R . . . .
C41 C 0.9327(4) 0.8655(2) 0.9400(2) 0.0402(7) Uani 1 1 d . U . . .
H41 H 0.931294 0.840481 0.978663 0.048 Uiso 1 1 calc R . . . .
C42 C 1.0784(4) 1.0045(3) 0.7603(3) 0.0495(9) Uani 1 1 d . U . . .
H42A H 1.155834 0.960519 0.758278 0.059 Uiso 1 1 calc R . . . .
H42B H 1.126216 1.062588 0.809606 0.059 Uiso 1 1 calc R . . . .
C43 C 1.0418(5) 1.0163(3) 0.6799(3) 0.0599(10) Uani 1 1 d . U . . .
H43A H 1.144334 1.028471 0.668777 0.072 Uiso 1 1 calc R . . . .
H43B H 0.983773 0.959166 0.632288 0.072 Uiso 1 1 calc R . . . .
C44 C 0.9436(6) 1.0906(4) 0.6817(4) 0.0793(15) Uani 1 1 d . U . . .
H44A H 1.008047 1.149773 0.720701 0.095 Uiso 0.709(11) 1 calc R . P A 1
H44B H 0.848379 1.085059 0.701421 0.095 Uiso 0.709(11) 1 calc R . P A 1
H44C H 0.988762 1.138921 0.739629 0.095 Uiso 0.291(11) 1 calc R . P A 2
H44D H 0.836973 1.067492 0.681228 0.095 Uiso 0.291(11) 1 calc R . P A 2
C45 C 0.8900(7) 1.0823(5) 0.5888(4) 0.0497(15) Uani 0.709(11) 1 d . U P A 1
H45A H 0.985525 1.084086 0.568038 0.060 Uiso 0.709(11) 1 calc R . P A 1
H45B H 0.821100 1.024353 0.550575 0.060 Uiso 0.709(11) 1 calc R . P A 1
C46 C 0.7972(8) 1.1606(4) 0.5891(4) 0.0567(18) Uani 0.709(11) 1 d . U P A 1
H46A H 0.705694 1.159770 0.613006 0.068 Uiso 0.709(11) 1 calc R . P A 1
H46B H 0.868479 1.217916 0.626845 0.068 Uiso 0.709(11) 1 calc R . P A 1
C47 C 0.7339(9) 1.1582(6) 0.5023(4) 0.0522(16) Uani 0.709(11) 1 d . U P A 1
H47A H 0.704202 1.218200 0.509252 0.063 Uiso 0.709(11) 1 calc R . P A 1
H47B H 0.820923 1.146162 0.473546 0.063 Uiso 0.709(11) 1 calc R . P A 1
C48 C 0.5898(12) 1.0881(7) 0.4462(7) 0.053(2) Uani 0.709(11) 1 d . U P A 1
H48A H 0.508041 1.096089 0.477922 0.064 Uiso 0.709(11) 1 calc R . P A 1
H48B H 0.623350 1.027800 0.434546 0.064 Uiso 0.709(11) 1 calc R . P A 1
C49 C 0.512(2) 1.0898(11) 0.3624(10) 0.056(3) Uani 0.709(11) 1 d . U P A 1
H49A H 0.584991 1.071323 0.325915 0.084 Uiso 0.709(11) 1 calc GR . P A 1
H49B H 0.489085 1.150988 0.372277 0.084 Uiso 0.709(11) 1 calc GR . P A 1
H49C H 0.411692 1.048334 0.334606 0.084 Uiso 0.709(11) 1 calc GR . P A 1
C45B C 0.9034(18) 1.1418(15) 0.6275(12) 0.058(4) Uani 0.291(11) 1 d . U P A 2
H45C H 0.886215 1.204326 0.661412 0.070 Uiso 0.291(11) 1 calc R . P A 2
H45D H 0.988840 1.142961 0.599797 0.070 Uiso 0.291(11) 1 calc R . P A 2
C46B C 0.7531(16) 1.0877(11) 0.5648(9) 0.052(4) Uani 0.291(11) 1 d . U P A 2
H46C H 0.666047 1.097476 0.593384 0.063 Uiso 0.291(11) 1 calc R . P A 2
H46D H 0.767132 1.023127 0.544041 0.063 Uiso 0.291(11) 1 calc R . P A 2
C47B C 0.701(2) 1.1097(15) 0.4878(11) 0.050(4) Uani 0.291(11) 1 d . U P A 2
H47C H 0.693622 1.175029 0.508809 0.060 Uiso 0.291(11) 1 calc R . P A 2
H47D H 0.785102 1.096301 0.457215 0.060 Uiso 0.291(11) 1 calc R . P A 2
C48B C 0.544(3) 1.0591(19) 0.4266(17) 0.057(6) Uani 0.291(11) 1 d . U P A 2
H48C H 0.454861 1.077402 0.453470 0.068 Uiso 0.291(11) 1 calc R . P A 2
H48D H 0.544754 0.993515 0.407628 0.068 Uiso 0.291(11) 1 calc R . P A 2
C49B C 0.522(7) 1.084(4) 0.348(3) 0.092(14) Uani 0.291(11) 1 d . U P A 2
H49D H 0.442156 1.038233 0.299135 0.138 Uiso 0.291(11) 1 calc GR . P A 2
H49E H 0.624613 1.084869 0.334831 0.138 Uiso 0.291(11) 1 calc GR . P A 2
H49F H 0.484921 1.142936 0.363160 0.138 Uiso 0.291(11) 1 calc GR . P A 2
Cl61 Cl 1.047(2) 0.4703(12) 0.5982(8) 0.168(8) Uani 0.158(3) 1 d D U P B 2
Cl62 Cl 0.8278(17) 0.3535(7) 0.5982(5) 0.116(5) Uani 0.158(3) 1 d D U P B 2
Cl63 Cl 0.809(3) 0.5430(16) 0.6776(12) 0.226(10) Uani 0.158(3) 1 d D U P B 2
C61 C 0.928(3) 0.4598(12) 0.6589(19) 0.085(12) Uani 0.158(3) 1 d D U P B 2
H61 H 0.996384 0.463885 0.713729 0.102 Uiso 0.158(3) 1 calc R . P B 2
Cl51 Cl 0.8900(2) 0.56882(14) 0.64131(16) 0.0974(7) Uani 0.842(3) 1 d D U P B 1
Cl52 Cl 0.9941(2) 0.39658(13) 0.61507(11) 0.0978(7) Uani 0.842(3) 1 d D U P B 1
Cl53 Cl 0.6774(2) 0.43229(16) 0.63450(18) 0.1218(9) Uani 0.842(3) 1 d D U P B 1
C51 C 0.8775(8) 0.4770(5) 0.6630(4) 0.0677(17) Uani 0.842(3) 1 d D U P B 1
H51 H 0.919605 0.498833 0.725657 0.081 Uiso 0.842(3) 1 calc R . P B 1
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
C17 S1 C14 90.22(17) . .
C21 S2 C18 89.53(16) 2_677 .
C24 O2 C28 117.4(3) . .
C38 O3 C42 117.4(3) . .
O1 C1 C2 126.5(3) . .
O1 C1 C5 125.7(4) . .
C5 C1 C2 107.8(3) . .
C1 C2 C3 106.5(3) . .
C13 C2 C1 126.1(3) . .
C13 C2 C3 127.3(4) . .
C2 C3 C4 107.5(3) . .
C10 C3 C2 128.1(3) . .
C10 C3 C4 124.4(3) . .
C5 C4 C3 108.5(3) . .
C5 C4 C9 119.3(4) . .
C9 C4 C3 132.2(4) . .
C4 C5 C1 109.5(3) . .
C6 C5 C1 128.3(4) . .
C6 C5 C4 122.2(3) . .
C5 C6 H6 121.1 . .
C7 C6 C5 117.9(4) . .
C7 C6 H6 121.1 . .
C6 C7 H7 119.7 . .
C6 C7 C8 120.6(4) . .
C8 C7 H7 119.7 . .
C7 C8 H8 119.1 . .
C7 C8 C9 121.8(4) . .
C9 C8 H8 119.1 . .
C4 C9 H9 120.9 . .
C8 C9 C4 118.3(4) . .
C8 C9 H9 120.9 . .
C3 C10 C11 124.2(3) . .
C3 C10 C12 122.8(4) . .
C11 C10 C12 113.0(3) . .
N1 C11 C10 178.0(4) . .
N2 C12 C10 176.9(4) . .
C2 C13 H13 113.5 . .
C2 C13 C14 133.0(4) . .
C14 C13 H13 113.5 . .
C13 C14 S1 128.0(3) . .
C15 C14 S1 110.6(3) . .
C15 C14 C13 121.4(3) . .
C14 C15 H15 123.3 . .
C16 C15 C14 113.4(3) . .
C16 C15 H15 123.3 . .
C15 C16 C17 111.2(3) . .
C15 C16 C20 137.0(3) . .
C17 C16 C20 111.7(3) . .
C16 C17 S1 114.5(3) . .
C16 C17 C18 108.3(3) . .
C18 C17 S1 137.2(3) . .
C17 C18 S2 136.5(3) . .
C19 C18 S2 114.4(3) . .
C19 C18 C17 109.0(3) . .
C18 C19 C20 111.7(3) . .
C18 C19 C21 110.6(3) . .
C21 C19 C20 137.5(3) . .
C16 C20 C36 113.1(2) . .
C19 C20 C16 99.3(3) . .
C19 C20 C22 114.8(3) . .
C19 C20 C36 108.2(3) . .
C22 C20 C16 109.4(3) . .
C22 C20 C36 111.6(3) . .
C19 C21 S2 134.5(3) . 2_677
C21 C21 S2 113.4(3) 2_677 2_677
C21 C21 C19 112.0(4) 2_677 .
C23 C22 C20 122.3(3) . .
C23 C22 C27 119.1(3) . .
C27 C22 C20 118.5(3) . .
C22 C23 H23 119.9 . .
C22 C23 C24 120.1(3) . .
C24 C23 H23 119.9 . .
O2 C24 C23 115.0(3) . .
O2 C24 C25 124.1(3) . .
C23 C24 C25 120.9(3) . .
C24 C25 H25 120.7 . .
C26 C25 C24 118.6(3) . .
C26 C25 H25 120.7 . .
C25 C26 H26 119.5 . .
C27 C26 C25 121.0(3) . .
C27 C26 H26 119.5 . .
C22 C27 H27 119.9 . .
C26 C27 C22 120.2(3) . .
C26 C27 H27 119.9 . .
O2 C28 H28A 110.0 . .
O2 C28 H28B 110.0 . .
O2 C28 C29 108.5(3) . .
H28A C28 H28B 108.4 . .
C29 C28 H28A 110.0 . .
C29 C28 H28B 110.0 . .
C28 C29 H29A 109.2 . .
C28 C29 H29B 109.2 . .
C28 C29 C30 111.9(3) . .
H29A C29 H29B 107.9 . .
C30 C29 H29A 109.2 . .
C30 C29 H29B 109.2 . .
C29 C30 H30A 108.8 . .
C29 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
C31 C30 C29 113.7(3) . .
C31 C30 H30A 108.8 . .
C31 C30 H30B 108.8 . .
C30 C31 H31A 108.9 . .
C30 C31 H31B 108.9 . .
C30 C31 C32 113.4(3) . .
H31A C31 H31B 107.7 . .
C32 C31 H31A 108.9 . .
C32 C31 H31B 108.9 . .
C31 C32 H32A 108.9 . .
C31 C32 H32B 108.9 . .
C31 C32 C33 113.4(3) . .
H32A C32 H32B 107.7 . .
C33 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C32 C33 H33A 108.8 . .
C32 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C34 C33 C32 113.7(3) . .
C34 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
C33 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C35 C34 C33 112.2(4) . .
C35 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C20 120.1(3) . .
C37 C36 C41 119.5(3) . .
C41 C36 C20 120.3(3) . .
C36 C37 H37 119.8 . .
C36 C37 C38 120.4(3) . .
C38 C37 H37 119.8 . .
O3 C38 C37 115.2(3) . .
O3 C38 C39 124.7(3) . .
C39 C38 C37 120.0(3) . .
C38 C39 H39 120.4 . .
C38 C39 C40 119.2(3) . .
C40 C39 H39 120.4 . .
C39 C40 H40 119.4 . .
C41 C40 C39 121.3(3) . .
C41 C40 H40 119.4 . .
C36 C41 H41 120.2 . .
C40 C41 C36 119.5(3) . .
C40 C41 H41 120.2 . .
O3 C42 H42A 110.1 . .
O3 C42 H42B 110.1 . .
O3 C42 C43 108.0(3) . .
H42A C42 H42B 108.4 . .
C43 C42 H42A 110.1 . .
C43 C42 H42B 110.1 . .
C42 C43 H43A 108.7 . .
C42 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C44 C43 C42 114.1(4) . .
C44 C43 H43A 108.7 . .
C44 C43 H43B 108.7 . .
C43 C44 H44A 110.2 . .
C43 C44 H44B 110.2 . .
C43 C44 H44C 103.5 . .
C43 C44 H44D 103.5 . .
C43 C44 C45 107.4(5) . .
C43 C44 C45B 134.9(8) . .
H44A C44 H44B 108.5 . .
H44C C44 H44D 105.3 . .
C45 C44 H44A 110.2 . .
C45 C44 H44B 110.2 . .
C45B C44 H44C 103.5 . .
C45B C44 H44D 103.5 . .
C44 C45 H45A 109.9 . .
C44 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
C46 C45 C44 108.8(5) . .
C46 C45 H45A 109.9 . .
C46 C45 H45B 109.9 . .
C45 C46 H46A 108.8 . .
C45 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C47 C46 C45 113.8(5) . .
C47 C46 H46A 108.8 . .
C47 C46 H46B 108.8 . .
C46 C47 H47A 108.8 . .
C46 C47 H47B 108.8 . .
H47A C47 H47B 107.6 . .
C48 C47 C46 114.0(7) . .
C48 C47 H47A 108.8 . .
C48 C47 H47B 108.8 . .
C47 C48 H48A 108.4 . .
C47 C48 H48B 108.4 . .
C47 C48 C49 115.7(9) . .
H48A C48 H48B 107.4 . .
C49 C48 H48A 108.4 . .
C49 C48 H48B 108.4 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C44 C45B H45C 111.4 . .
C44 C45B H45D 111.4 . .
H45C C45B H45D 109.3 . .
C46B C45B C44 101.6(12) . .
C46B C45B H45C 111.4 . .
C46B C45B H45D 111.4 . .
C45B C46B H46C 108.7 . .
C45B C46B H46D 108.7 . .
C45B C46B C47B 114.2(12) . .
H46C C46B H46D 107.6 . .
C47B C46B H46C 108.7 . .
C47B C46B H46D 108.7 . .
C46B C47B H47C 108.6 . .
C46B C47B H47D 108.6 . .
H47C C47B H47D 107.6 . .
C48B C47B C46B 114.5(17) . .
C48B C47B H47C 108.6 . .
C48B C47B H47D 108.6 . .
C47B C48B H48C 110.5 . .
C47B C48B H48D 110.5 . .
C47B C48B C49B 106(3) . .
H48C C48B H48D 108.6 . .
C49B C48B H48C 110.5 . .
C49B C48B H48D 110.5 . .
C48B C49B H49D 109.5 . .
C48B C49B H49E 109.5 . .
C48B C49B H49F 109.5 . .
H49D C49B H49E 109.5 . .
H49D C49B H49F 109.5 . .
H49E C49B H49F 109.5 . .
Cl61 C61 H61 110.0 . .
Cl62 C61 Cl61 102.6(14) . .
Cl62 C61 H61 110.0 . .
Cl63 C61 Cl61 109.1(17) . .
Cl63 C61 Cl62 115.0(19) . .
Cl63 C61 H61 110.0 . .
Cl51 C51 Cl52 112.3(4) . .
Cl51 C51 Cl53 109.6(4) . .
Cl51 C51 H51 107.6 . .
Cl52 C51 H51 107.6 . .
Cl53 C51 Cl52 112.0(4) . .
Cl53 C51 H51 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C14 1.759(4) .
S1 C17 1.691(3) .
S2 C18 1.732(4) .
S2 C21 1.730(3) 2_677
O1 C1 1.228(4) .
O2 C24 1.372(4) .
O2 C28 1.426(4) .
O3 C38 1.372(4) .
O3 C42 1.442(4) .
N1 C11 1.147(5) .
N2 C12 1.149(5) .
C1 C2 1.468(5) .
C1 C5 1.467(5) .
C2 C3 1.469(5) .
C2 C13 1.379(5) .
C3 C4 1.486(5) .
C3 C10 1.374(5) .
C4 C5 1.392(5) .
C4 C9 1.398(5) .
C5 C6 1.390(6) .
C6 H6 0.9500 .
C6 C7 1.379(5) .
C7 H7 0.9500 .
C7 C8 1.383(6) .
C8 H8 0.9500 .
C8 C9 1.386(6) .
C9 H9 0.9500 .
C10 C11 1.424(6) .
C10 C12 1.438(5) .
C13 H13 0.9500 .
C13 C14 1.421(5) .
C14 C15 1.405(5) .
C15 H15 0.9500 .
C15 C16 1.381(5) .
C16 C17 1.395(5) .
C16 C20 1.539(4) .
C17 C18 1.438(5) .
C18 C19 1.398(5) .
C19 C20 1.521(5) .
C19 C21 1.421(5) .
C20 C22 1.529(5) .
C20 C36 1.539(4) .
C21 C21 1.401(7) 2_677
C22 C23 1.390(4) .
C22 C27 1.401(5) .
C23 H23 0.9500 .
C23 C24 1.392(5) .
C24 C25 1.395(5) .
C25 H25 0.9500 .
C25 C26 1.390(5) .
C26 H26 0.9500 .
C26 C27 1.385(5) .
C27 H27 0.9500 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.505(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.529(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.520(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.521(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.530(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.516(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.515(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.383(5) .
C36 C41 1.400(4) .
C37 H37 0.9500 .
C37 C38 1.404(5) .
C38 C39 1.379(5) .
C39 H39 0.9500 .
C39 C40 1.392(5) .
C40 H40 0.9500 .
C40 C41 1.380(5) .
C41 H41 0.9500 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.504(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.495(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 H44C 0.9900 .
C44 H44D 0.9900 .
C44 C45 1.574(8) .
C44 C45B 1.526(15) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.529(9) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.515(8) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.513(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.514(17) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C45B H45C 0.9900 .
C45B H45D 0.9900 .
C45B C46B 1.48(2) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C46B C47B 1.55(2) .
C47B H47C 0.9900 .
C47B H47D 0.9900 .
C47B C48B 1.50(2) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C48B C49B 1.59(5) .
C49B H49D 0.9800 .
C49B H49E 0.9800 .
C49B H49F 0.9800 .
Cl61 C61 1.73(2) .
Cl62 C61 1.71(2) .
Cl63 C61 1.694(19) .
C61 H61 1.0000 .
Cl51 C51 1.722(7) .
Cl52 C51 1.740(7) .
Cl53 C51 1.739(7) .
C51 H51 1.0000 .
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
S1 C14 C15 C16 0.7(4) . .
S1 C17 C18 S2 6.0(6) . .
S1 C17 C18 C19 -177.5(3) . .
S2 C18 C19 C20 175.8(2) . .
S2 C18 C19 C21 0.0(4) . .
O1 C1 C2 C3 -175.8(4) . .
O1 C1 C2 C13 3.0(7) . .
O1 C1 C5 C4 177.9(4) . .
O1 C1 C5 C6 -3.9(7) . .
O2 C24 C25 C26 -178.0(3) . .
O2 C28 C29 C30 178.6(3) . .
O3 C38 C39 C40 -178.8(3) . .
O3 C42 C43 C44 67.7(5) . .
C1 C2 C3 C4 -4.0(4) . .
C1 C2 C3 C10 176.9(4) . .
C1 C2 C13 C14 4.6(7) . .
C1 C5 C6 C7 -178.4(4) . .
C2 C1 C5 C4 -0.8(4) . .
C2 C1 C5 C6 177.4(4) . .
C2 C3 C4 C5 3.5(4) . .
C2 C3 C4 C9 -176.1(4) . .
C2 C3 C10 C11 4.5(6) . .
C2 C3 C10 C12 -177.9(4) . .
C2 C13 C14 S1 -0.1(6) . .
C2 C13 C14 C15 178.6(4) . .
C3 C2 C13 C14 -176.9(4) . .
C3 C4 C5 C1 -1.7(4) . .
C3 C4 C5 C6 180.0(3) . .
C3 C4 C9 C8 179.7(4) . .
C4 C3 C10 C11 -174.5(3) . .
C4 C3 C10 C12 3.2(6) . .
C4 C5 C6 C7 -0.4(6) . .
C5 C1 C2 C3 3.0(4) . .
C5 C1 C2 C13 -178.3(4) . .
C5 C4 C9 C8 0.1(5) . .
C5 C6 C7 C8 1.4(6) . .
C6 C7 C8 C9 -1.7(7) . .
C7 C8 C9 C4 1.0(6) . .
C9 C4 C5 C1 178.0(3) . .
C9 C4 C5 C6 -0.3(6) . .
C10 C3 C4 C5 -177.3(3) . .
C10 C3 C4 C9 3.0(6) . .
C13 C2 C3 C4 177.3(3) . .
C13 C2 C3 C10 -1.8(6) . .
C13 C14 C15 C16 -178.1(3) . .
C14 S1 C17 C16 0.9(3) . .
C14 S1 C17 C18 -179.9(4) . .
C14 C15 C16 C17 -0.1(4) . .
C14 C15 C16 C20 -178.5(4) . .
C15 C16 C17 S1 -0.6(4) . .
C15 C16 C17 C18 179.9(3) . .
C15 C16 C20 C19 178.7(4) . .
C15 C16 C20 C22 58.1(5) . .
C15 C16 C20 C36 -66.9(5) . .
C16 C17 C18 S2 -174.8(3) . .
C16 C17 C18 C19 1.7(4) . .
C16 C20 C22 C23 107.0(3) . .
C16 C20 C22 C27 -71.3(4) . .
C16 C20 C36 C37 158.9(3) . .
C16 C20 C36 C41 -25.2(4) . .
C17 S1 C14 C13 177.9(3) . .
C17 S1 C14 C15 -0.9(3) . .
C17 C16 C20 C19 0.3(3) . .
C17 C16 C20 C22 -120.3(3) . .
C17 C16 C20 C36 114.7(3) . .
C17 C18 C19 C20 -1.6(4) . .
C17 C18 C19 C21 -177.3(3) . .
C18 C19 C20 C16 0.8(3) . .
C18 C19 C20 C22 117.3(3) . .
C18 C19 C20 C36 -117.4(3) . .
C18 C19 C21 S2 -179.8(3) . 2_677
C18 C19 C21 C21 -0.2(5) . 2_677
C19 C20 C22 C23 -3.6(4) . .
C19 C20 C22 C27 178.2(3) . .
C19 C20 C36 C37 -92.2(4) . .
C19 C20 C36 C41 83.7(4) . .
C20 C16 C17 S1 178.2(2) . .
C20 C16 C17 C18 -1.2(4) . .
C20 C19 C21 S2 6.1(6) . 2_677
C20 C19 C21 C21 -174.4(4) . 2_677
C20 C22 C23 C24 -177.7(3) . .
C20 C22 C27 C26 178.4(3) . .
C20 C36 C37 C38 176.9(3) . .
C20 C36 C41 C40 -176.5(3) . .
C21 S2 C18 C17 176.5(4) 2_677 .
C21 S2 C18 C19 0.2(3) 2_677 .
C21 C19 C20 C16 174.9(4) . .
C21 C19 C20 C22 -68.6(5) . .
C21 C19 C20 C36 56.7(5) . .
C22 C20 C36 C37 35.0(4) . .
C22 C20 C36 C41 -149.1(3) . .
C22 C23 C24 O2 178.2(3) . .
C22 C23 C24 C25 -1.3(5) . .
C23 C22 C27 C26 0.1(5) . .
C23 C24 C25 C26 1.4(5) . .
C24 O2 C28 C29 173.4(3) . .
C24 C25 C26 C27 -0.9(5) . .
C25 C26 C27 C22 0.1(5) . .
C27 C22 C23 C24 0.5(5) . .
C28 O2 C24 C23 175.3(3) . .
C28 O2 C24 C25 -5.3(5) . .
C28 C29 C30 C31 -74.1(4) . .
C29 C30 C31 C32 -174.6(3) . .
C30 C31 C32 C33 169.9(3) . .
C31 C32 C33 C34 -177.1(3) . .
C32 C33 C34 C35 172.1(4) . .
C36 C20 C22 C23 -127.1(3) . .
C36 C20 C22 C27 54.6(4) . .
C36 C37 C38 O3 178.5(3) . .
C36 C37 C38 C39 -1.1(5) . .
C37 C36 C41 C40 -0.5(5) . .
C37 C38 C39 C40 0.7(5) . .
C38 O3 C42 C43 166.9(3) . .
C38 C39 C40 C41 -0.4(5) . .
C39 C40 C41 C36 0.2(5) . .
C41 C36 C37 C38 0.9(5) . .
C42 O3 C38 C37 -171.7(3) . .
C42 O3 C38 C39 7.8(5) . .
C42 C43 C44 C45 -169.8(4) . .
C42 C43 C44 C45B 165.3(11) . .
C43 C44 C45 C46 -176.8(5) . .
C43 C44 C45B C46B 91.7(12) . .
C44 C45 C46 C47 -178.0(5) . .
C44 C45B C46B C47B -166.8(12) . .
C45 C46 C47 C48 74.7(8) . .
C46 C47 C48 C49 173.8(11) . .
C45B C46B C47B C48B -177(2) . .
C46B C47B C48B C49B -174(3) . .
