#------------------------------------------------------------------------------
#$Date: 2020-02-27 01:43:19 +0200 (Thu, 27 Feb 2020) $
#$Revision: 248453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134247.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_4134247
loop_
_publ_author_name
'Shi, Tan-Hao'
'Guo, Qing-Hui'
'Tong, Shuo'
'Wang, Mei-Xiang'
_publ_section_title
;
 Toward the synthesis of a highly strained hydrocarbon belt.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00112
_journal_year                    2020
_chemical_formula_moiety         'C104 H64 Cl8 N8 O8'
_chemical_formula_sum            'C104 H64 Cl8 N8 O8'
_chemical_formula_weight         1837.23
_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     direct
_audit_creation_date             2019-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                99.833(4)
_cell_angle_beta                 96.296(5)
_cell_angle_gamma                101.675(5)
_cell_formula_units_Z            2
_cell_length_a                   14.0137(10)
_cell_length_b                   14.8522(7)
_cell_length_c                   30.5015(14)
_cell_measurement_reflns_used    8886
_cell_measurement_temperature    102(1)
_cell_measurement_theta_max      71.7340
_cell_measurement_theta_min      3.6860
_cell_volume                     6056.9(6)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 n/a (Burla et al.,  2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -111.00 -16.00   1.00    6.63    --  -40.31 -57.00 -90.00   95
  2  ω    -66.00  33.00   1.00    6.63    --  -40.31  57.00  60.00   99
  3  ω    -65.00  34.00   1.00    6.63    --  -40.31  38.00-150.00   99
  4  ω     57.00  87.00   1.00    6.63    --   40.31-125.00-150.00   30
  5  ω    112.00 173.00   1.00   26.52    --  100.91  61.00-180.00   61
  6  ω     58.00 110.00   1.00   26.52    --  100.91 -95.00 -30.00   52
  7  ω     26.00 115.00   1.00   26.52    --  100.91 -77.00  30.00   89
  8  ω     29.00 112.00   1.00   26.52    --  100.91 -45.00  30.00   83
  9  ω     28.00 113.00   1.00   26.52    --  100.91 -45.00 120.00   85
 10  ω    112.00 157.00   1.00   26.52    --  100.91 125.00 120.00   45
 11  ω     67.00  99.00   1.00   26.52    --  100.91-125.00-150.00   32
 12  ω     19.00 108.00   1.00   26.52    --  100.91 -95.00-120.00   89
 13  ω     34.00 123.00   1.00   26.52    --  100.91 -45.00-150.00   89
 14  ω     93.00 118.00   1.00   26.52    --  100.91-125.00-180.00   25
 15  ω     13.00 164.00   1.00   26.52    --  100.91   0.00-180.00  151
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0441474000
_diffrn_orient_matrix_UB_12      -0.0990857000
_diffrn_orient_matrix_UB_13      -0.0282763000
_diffrn_orient_matrix_UB_21      -0.0937577000
_diffrn_orient_matrix_UB_22      0.0316176000
_diffrn_orient_matrix_UB_23      -0.0160384000
_diffrn_orient_matrix_UB_31      0.0463631000
_diffrn_orient_matrix_UB_32      0.0293216000
_diffrn_orient_matrix_UB_33      -0.0403847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41401
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.732
_diffrn_reflns_theta_min         3.695
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60600
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         22843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.1318
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3647
_refine_ls_wR_factor_ref         0.3834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14907
_reflns_number_total             22843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00112_si_014.cif
_cod_data_source_block           sth-318-2_sqd
_cod_database_code               4134247
_shelx_shelxl_version_number     2018/3
_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   0.903
_shelx_estimated_absorpt_t_min   0.489
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C83(H83), C53(H53), C29(H29), C9(H9), C56(H56), C32(H32), C80(H80), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B), C19(H19A,H19B), C69(H69A,H69B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C72(H72), C22(H22), C52(H52), C26(H26), C102(H102), C76(H76), C48(H48),
 C50(H50), C79(H79), C98(H98), C100(H100), C24(H24)
2.d Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C70(H70A,H70B,
 H70C), C78(H78A,H78B,H78C), C105(H10A,H10B,H10C), C106(H10D,H10E,H10F),
 C96(H96A,H96B,H96C), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C46(H46A,H46B,
 H46C), C20(H20A,H20B,H20C)
;
_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 1.775
_oxdiff_exptl_absorpt_empirical_full_min 0.683
_platon_squeeze_void_probe_radius 1.20
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
Cl3 Cl 0.62571(12) 0.71579(11) 0.55884(5) 0.0370(4) Uani 1 1 d . . . . .
Cl4 Cl 0.46284(13) 0.83562(13) 0.55528(5) 0.0429(4) Uani 1 1 d . . . . .
Cl6 Cl -0.07910(12) 0.30001(12) 0.62549(6) 0.0439(4) Uani 1 1 d . . . . .
Cl5 Cl 0.07113(13) 0.16624(12) 0.62064(7) 0.0484(4) Uani 1 1 d . . . . .
Cl1 Cl 0.79055(14) 0.94636(13) 0.88319(7) 0.0540(5) Uani 1 1 d . . . . .
O6 O -0.0093(3) 0.4614(3) 0.58664(17) 0.0411(11) Uani 1 1 d . . . . .
O4 O 0.4648(3) 0.9518(3) 0.64222(15) 0.0363(10) Uani 1 1 d . . . . .
O5 O 0.2452(3) 0.2460(3) 0.58633(17) 0.0378(10) Uani 1 1 d . . . . .
O1 O 0.7357(3) 0.7651(3) 0.90762(17) 0.0414(11) Uani 1 1 d . . . . .
O7 O 0.2430(4) 0.2445(3) 0.85609(14) 0.0378(10) Uani 1 1 d . . . . .
O2 O 0.4602(4) 0.9594(3) 0.92999(17) 0.0415(11) Uani 1 1 d . . . . .
O8 O -0.0021(3) 0.4741(4) 0.86338(15) 0.0402(11) Uani 1 1 d . . . . .
O3 O 0.7443(4) 0.7644(4) 0.64710(16) 0.0426(11) Uani 1 1 d . . . . .
C93 C 0.5298(4) 0.7214(3) 0.82669(17) 0.0210(10) Uani 1 1 d . . . . .
C92 C 0.5857(4) 0.7110(4) 0.79179(17) 0.0235(11) Uani 1 1 d . . . . .
N7 N 0.0884(4) 0.1722(4) 0.75389(18) 0.0370(12) Uani 1 1 d . . . . .
N1 N 0.5940(4) 0.6635(4) 0.97790(18) 0.0362(12) Uani 1 1 d . . . . .
C65 C 0.4683(3) 0.5849(4) 0.65581(16) 0.0180(10) Uani 1 1 d . . . . .
C58 C 0.0548(4) 0.4239(4) 0.59412(19) 0.0268(12) Uani 1 1 d . . . . .
C71 C 0.5433(4) 0.5327(4) 0.64303(17) 0.0215(10) Uani 1 1 d . . . . .
N6 N 0.1689(5) 0.5668(4) 0.53013(17) 0.0400(13) Uani 1 1 d . . . . .
N5 N 0.3291(4) 0.4042(4) 0.52292(17) 0.0349(12) Uani 1 1 d . . . . .
C10 C 0.4273(4) 0.6124(4) 0.86130(16) 0.0207(10) Uani 1 1 d . . . . .
C41 C 0.2790(4) 0.3857(4) 0.71090(17) 0.0214(10) Uani 1 1 d . . . . .
C8 C 0.5780(4) 0.7005(4) 0.94876(19) 0.0272(12) Uani 1 1 d . . . . .
C55 C 0.2970(4) 0.6034(4) 0.64548(16) 0.0215(10) Uani 1 1 d . . . . .
C30 C 0.2316(4) 0.4056(4) 0.74853(17) 0.0231(11) Uani 1 1 d . . . . .
C47 C 0.3397(4) 0.3137(4) 0.70615(17) 0.0250(11) Uani 1 1 d . . . . .
N2 N 0.3827(5) 0.7743(5) 0.9792(2) 0.0458(14) Uani 1 1 d . . . . .
N8 N -0.0780(4) 0.3285(4) 0.7582(2) 0.0419(13) Uani 1 1 d . . . . .
C83 C 0.4615(4) 0.8308(4) 0.71054(16) 0.0208(10) Uani 1 1 d . . . . .
H83 H 0.410688 0.867489 0.711700 0.025 Uiso 1 1 calc R U . . .
N4 N 0.6136(4) 1.0490(4) 0.7433(2) 0.0414(13) Uani 1 1 d . . . . .
C62 C 0.2386(4) 0.4058(4) 0.59325(17) 0.0219(10) Uani 1 1 d . . . . .
C44 C 0.1366(4) 0.5016(4) 0.71346(17) 0.0207(10) Uani 1 1 d . . . . .
C17 C 0.2564(4) 0.6293(4) 0.84782(18) 0.0239(11) Uani 1 1 d . . . . .
C54 C 0.3650(3) 0.5466(4) 0.64317(15) 0.0187(10) Uani 1 1 d . . . . .
C63 C 0.1644(4) 0.5224(4) 0.55712(18) 0.0257(11) Uani 1 1 d . . . . .
N3 N 0.7952(4) 0.9126(4) 0.7499(2) 0.0423(14) Uani 1 1 d . . . . .
C72 C 0.5385(4) 0.4954(4) 0.59737(18) 0.0274(12) Uani 1 1 d . . . . .
H72 H 0.485283 0.499526 0.577324 0.033 Uiso 1 1 calc R U . . .
C64 C 0.2893(4) 0.4050(4) 0.55280(19) 0.0288(12) Uani 1 1 d . . . . .
C15 C 0.3019(4) 0.4798(4) 0.82567(18) 0.0228(10) Uani 1 1 d . . . . .
C53 C 0.3197(4) 0.4431(4) 0.63763(17) 0.0212(10) Uani 1 1 d . . . . .
H53 H 0.370021 0.405973 0.638056 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1641(4) 0.4610(4) 0.74973(18) 0.0237(11) Uani 1 1 d . . . . .
C13 C 0.4605(4) 0.7766(3) 0.82778(17) 0.0215(10) Uani 1 1 d . . . . .
C14 C 0.3970(4) 0.5112(4) 0.84731(17) 0.0209(10) Uani 1 1 d . . . . .
C16 C 0.2314(4) 0.5352(4) 0.82630(18) 0.0239(11) Uani 1 1 d . . . . .
C42 C 0.2624(4) 0.4369(4) 0.67749(18) 0.0232(11) Uani 1 1 d . . . . .
C68 C 0.3235(4) 0.7006(4) 0.66014(17) 0.0221(10) Uani 1 1 d . . . . .
C29 C 0.2601(4) 0.3828(4) 0.79431(16) 0.0217(10) Uani 1 1 d . . . . .
H29 H 0.309404 0.344420 0.793175 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6690(4) 0.8029(4) 0.9060(2) 0.0305(13) Uani 1 1 d . . . . .
C38 C 0.1636(4) 0.3317(4) 0.81129(18) 0.0253(11) Uani 1 1 d . . . . .
C82 C 0.4908(4) 0.8088(4) 0.75623(17) 0.0219(10) Uani 1 1 d . . . . .
C61 C 0.1976(4) 0.3017(4) 0.59383(19) 0.0259(11) Uani 1 1 d . . . . .
C81 C 0.5603(4) 0.7544(3) 0.75522(17) 0.0211(10) Uani 1 1 d . . . . .
C43 C 0.1928(4) 0.4920(4) 0.67886(17) 0.0230(11) Uani 1 1 d . . . . .
C21 C 0.4649(4) 0.4519(4) 0.85837(18) 0.0222(10) Uani 1 1 d . . . . .
C90 C 0.7252(4) 0.8734(4) 0.7243(2) 0.0282(12) Uani 1 1 d . . . . .
C9 C 0.5322(4) 0.6670(4) 0.86521(16) 0.0200(10) Uani 1 1 d . . . . .
H9 H 0.578629 0.625737 0.862599 0.024 Uiso 1 1 calc R U . . .
C84 C 0.5549(4) 0.8835(4) 0.69235(17) 0.0238(11) Uani 1 1 d . . . . .
C22 C 0.5032(4) 0.4637(4) 0.90373(19) 0.0276(12) Uani 1 1 d . . . . .
H22 H 0.490146 0.512005 0.924212 0.033 Uiso 1 1 calc R U . . .
C57 C 0.1653(4) 0.4713(4) 0.59472(16) 0.0222(11) Uani 1 1 d . . . . .
C60 C 0.0991(4) 0.2765(4) 0.6087(2) 0.0296(12) Uani 1 1 d . . . . .
C5 C 0.4823(4) 0.8040(4) 0.91321(18) 0.0274(12) Uani 1 1 d . . . . .
C59 C 0.0369(5) 0.3329(5) 0.61028(19) 0.0346(14) Uani 1 1 d . . . . .
C56 C 0.1917(4) 0.5460(4) 0.64002(16) 0.0209(10) Uani 1 1 d . . . . .
H56 H 0.144523 0.586515 0.642218 0.025 Uiso 1 1 calc R U . . .
C97 C 0.6733(4) 0.6676(4) 0.79489(18) 0.0266(11) Uani 1 1 d . . . . .
C52 C 0.4387(4) 0.3313(4) 0.7023(2) 0.0280(12) Uani 1 1 d . . . . .
H52 H 0.472728 0.393122 0.705110 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5608(4) 0.4054(4) 0.9198(2) 0.0308(12) Uani 1 1 d . . . . .
C6 C 0.5635(4) 0.7471(4) 0.91038(17) 0.0240(11) Uani 1 1 d . . . . .
C26 C 0.4850(4) 0.3756(4) 0.82760(19) 0.0273(11) Uani 1 1 d . . . . .
H26 H 0.462778 0.367026 0.796986 0.033 Uiso 1 1 calc R U . . .
C33 C 0.0884(4) 0.3965(4) 0.81304(19) 0.0275(12) Uani 1 1 d . . . . .
C18 C 0.3584(4) 0.6672(4) 0.86122(17) 0.0240(11) Uani 1 1 d . . . . .
C4 C 0.5142(5) 0.9094(4) 0.9182(2) 0.0344(14) Uani 1 1 d . . . . .
C49 C 0.3386(5) 0.1483(4) 0.6950(2) 0.0345(13) Uani 1 1 d . . . . .
C7 C 0.4287(4) 0.7889(5) 0.95148(18) 0.0310(13) Uani 1 1 d . . . . .
C102 C 0.6680(5) 0.5755(4) 0.7975(2) 0.0297(12) Uani 1 1 d . . . . .
H102 H 0.606776 0.534248 0.793333 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1349(4) 0.4880(4) 0.79623(18) 0.0249(11) Uani 1 1 d . . . . .
H32 H 0.089696 0.530456 0.795867 0.030 Uiso 1 1 calc R U . . .
C66 C 0.4925(4) 0.6802(4) 0.67851(16) 0.0212(10) Uani 1 1 d . . . . .
C76 C 0.6265(4) 0.5260(4) 0.6730(2) 0.0283(12) Uani 1 1 d . . . . .
H76 H 0.631553 0.548991 0.703664 0.034 Uiso 1 1 calc R U . . .
C88 C 0.6693(4) 0.7888(4) 0.64795(18) 0.0269(11) Uani 1 1 d . . . . .
C48 C 0.2905(5) 0.2203(4) 0.7029(2) 0.0313(12) Uani 1 1 d . . . . .
H48 H 0.224134 0.206621 0.706003 0.038 Uiso 1 1 calc R U . . .
C94 C 0.4398(4) 0.8246(4) 0.79356(18) 0.0242(11) Uani 1 1 d . . . . .
C89 C 0.6346(4) 0.8225(4) 0.69310(17) 0.0235(11) Uani 1 1 d . . . . .
C67 C 0.4222(4) 0.7351(4) 0.67987(17) 0.0237(11) Uani 1 1 d . . . . .
C51 C 0.4900(4) 0.2597(4) 0.6945(2) 0.0282(12) Uani 1 1 d . . . . .
C39 C -0.0075(4) 0.3550(4) 0.7830(2) 0.0309(13) Uani 1 1 d . . . . .
C73 C 0.6105(4) 0.4520(4) 0.58056(19) 0.0265(11) Uani 1 1 d . . . . .
C75 C 0.6993(4) 0.4856(4) 0.6567(2) 0.0296(12) Uani 1 1 d . . . . .
C50 C 0.4361(6) 0.1685(5) 0.6910(2) 0.0383(14) Uani 1 1 d . . . . .
H50 H 0.467872 0.119337 0.685586 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2019(4) 0.3067(4) 0.85586(19) 0.0286(12) Uani 1 1 d . . . . .
C80 C 0.5914(4) 0.7297(4) 0.70930(16) 0.0222(10) Uani 1 1 d . . . . .
H80 H 0.638021 0.688640 0.709543 0.027 Uiso 1 1 calc R U . . .
C91 C 0.5892(4) 0.9782(4) 0.72103(19) 0.0283(12) Uani 1 1 d . . . . .
C85 C 0.5153(4) 0.8963(4) 0.64482(18) 0.0240(11) Uani 1 1 d . . . . .
C95 C 0.3615(5) 0.8818(4) 0.7928(2) 0.0306(12) Uani 1 1 d . . . . .
H95A H 0.316500 0.863519 0.813382 0.037 Uiso 1 1 calc R U . . .
H95B H 0.324014 0.867290 0.762816 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4057(4) 0.7717(4) 0.86852(17) 0.0234(11) Uani 1 1 d . . . . .
H12 H 0.355758 0.809420 0.868488 0.028 Uiso 1 1 calc R U . . .
C87 C 0.6010(4) 0.7838(4) 0.60496(18) 0.0276(12) Uani 1 1 d . . . . .
C40 C 0.1194(4) 0.2408(4) 0.7797(2) 0.0287(12) Uani 1 1 d . . . . .
C79 C 0.6919(4) 0.4500(4) 0.6115(2) 0.0291(12) Uani 1 1 d . . . . .
H79 H 0.742153 0.423926 0.601017 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1814(4) 0.6890(4) 0.8542(2) 0.0300(12) Uani 1 1 d . . . . .
H19A H 0.201727 0.744942 0.842064 0.036 Uiso 1 1 calc R U . . .
H19B H 0.118494 0.654280 0.837022 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5374(5) 0.3145(4) 0.8433(2) 0.0307(12) Uani 1 1 d . . . . .
C98 C 0.7664(4) 0.7293(5) 0.8009(2) 0.0317(13) Uani 1 1 d . . . . .
H98 H 0.770343 0.791409 0.798405 0.038 Uiso 1 1 calc R U . . .
C86 C 0.5332(4) 0.8334(4) 0.60428(19) 0.0281(12) Uani 1 1 d . . . . .
C69 C 0.2496(4) 0.7618(4) 0.6576(2) 0.0307(12) Uani 1 1 d . . . . .
H69A H 0.269740 0.816246 0.681922 0.037 Uiso 1 1 calc R U . . .
H69B H 0.185667 0.726931 0.661417 0.037 Uiso 1 1 calc R U . . .
C77 C 0.6024(5) 0.4114(5) 0.5316(2) 0.0399(15) Uani 1 1 d . . . . .
H77A H 0.562286 0.348770 0.525132 0.060 Uiso 1 1 calc R U . . .
H77B H 0.666958 0.409921 0.524129 0.060 Uiso 1 1 calc R U . . .
H77C H 0.572919 0.449365 0.514170 0.060 Uiso 1 1 calc R U . . .
C34 C 0.0632(4) 0.4325(5) 0.8602(2) 0.0312(13) Uani 1 1 d . . . . .
C99 C 0.8523(5) 0.6990(5) 0.8105(2) 0.0349(13) Uani 1 1 d . . . . .
C28 C 0.6022(5) 0.4218(5) 0.9681(2) 0.0337(13) Uani 1 1 d . . . . .
H28A H 0.629896 0.487557 0.978983 0.051 Uiso 1 1 calc R U . . .
H28B H 0.652717 0.387446 0.971680 0.051 Uiso 1 1 calc R U . . .
H28C H 0.550834 0.401066 0.984909 0.051 Uiso 1 1 calc R U . . .
C100 C 0.8442(5) 0.6053(5) 0.8127(2) 0.0391(15) Uani 1 1 d . . . . .
H100 H 0.901413 0.584047 0.818589 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6122(5) 0.9483(4) 0.9041(3) 0.0420(16) Uani 1 1 d . . . . .
C24 C 0.5757(5) 0.3305(4) 0.8884(2) 0.0327(13) Uani 1 1 d . . . . .
H24 H 0.612434 0.290325 0.898309 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1920(4) 0.3699(5) 0.89799(18) 0.0312(13) Uani 1 1 d . . . . .
C101 C 0.7544(6) 0.5424(5) 0.8063(2) 0.0438(16) Uani 1 1 d . . . . .
C27 C 0.5552(6) 0.2331(4) 0.8105(2) 0.0400(15) Uani 1 1 d . . . . .
H27A H 0.567455 0.252526 0.782769 0.060 Uiso 1 1 calc R U . . .
H27B H 0.498246 0.182097 0.804779 0.060 Uiso 1 1 calc R U . . .
H27C H 0.611342 0.213040 0.823045 0.060 Uiso 1 1 calc R U . . .
C70 C 0.2408(5) 0.7945(5) 0.6123(2) 0.0377(14) Uani 1 1 d . . . . .
H70A H 0.215775 0.741000 0.588348 0.056 Uiso 1 1 calc R U . . .
H70B H 0.304555 0.826625 0.607824 0.056 Uiso 1 1 calc R U . . .
H70C H 0.196617 0.836169 0.612613 0.056 Uiso 1 1 calc R U . . .
C45 C 0.0563(5) 0.5543(5) 0.7129(2) 0.0360(14) Uani 1 1 d . . . . .
H45A H 0.006407 0.526109 0.729198 0.043 Uiso 1 1 calc R U . . .
H45B H 0.025840 0.546649 0.681952 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6794(5) 0.8995(5) 0.8974(2) 0.0396(15) Uani 1 1 d . . . . .
C35 C 0.1276(5) 0.4241(5) 0.9003(2) 0.0390(15) Uani 1 1 d . . . . .
C78 C 0.7903(5) 0.4834(5) 0.6891(2) 0.0379(14) Uani 1 1 d . . . . .
H78A H 0.837655 0.541952 0.693370 0.057 Uiso 1 1 calc R U . . .
H78B H 0.819058 0.433184 0.676583 0.057 Uiso 1 1 calc R U . . .
H78C H 0.771221 0.473704 0.717476 0.057 Uiso 1 1 calc R U . . .
C105 C 0.5988(5) 0.2792(5) 0.6912(3) 0.0461(17) Uani 1 1 d . . . . .
H10A H 0.607719 0.276301 0.660288 0.069 Uiso 1 1 calc R U . . .
H10B H 0.627526 0.233097 0.702920 0.069 Uiso 1 1 calc R U . . .
H10C H 0.630261 0.340512 0.708353 0.069 Uiso 1 1 calc R U . . .
C106 C 0.2812(6) 0.0480(5) 0.6903(3) 0.052(2) Uani 1 1 d . . . . .
H10D H 0.219509 0.048061 0.701204 0.079 Uiso 1 1 calc R U . . .
H10E H 0.318657 0.015032 0.707507 0.079 Uiso 1 1 calc R U . . .
H10F H 0.269149 0.017405 0.659193 0.079 Uiso 1 1 calc R U . . .
C96 C 0.4038(6) 0.9868(5) 0.8058(3) 0.0498(18) Uani 1 1 d . . . . .
H96A H 0.449938 1.005143 0.786151 0.075 Uiso 1 1 calc R U . . .
H96B H 0.436873 1.002304 0.836323 0.075 Uiso 1 1 calc R U . . .
H96C H 0.351488 1.019306 0.803252 0.075 Uiso 1 1 calc R U . . .
C103 C 0.7461(7) 0.4411(6) 0.8106(4) 0.061(2) Uani 1 1 d . . . . .
H10G H 0.704268 0.400663 0.784703 0.091 Uiso 1 1 calc R U . . .
H10H H 0.718316 0.430983 0.837237 0.091 Uiso 1 1 calc R U . . .
H10I H 0.810317 0.427448 0.812572 0.091 Uiso 1 1 calc R U . . .
C104 C 0.9492(6) 0.7682(6) 0.8204(3) 0.055(2) Uani 1 1 d . . . . .
H10J H 0.941967 0.824051 0.809785 0.083 Uiso 1 1 calc R U . . .
H10K H 0.996745 0.741505 0.805383 0.083 Uiso 1 1 calc R U . . .
H10L H 0.971098 0.783410 0.852228 0.083 Uiso 1 1 calc R U . . .
C46 C 0.0880(9) 0.6573(6) 0.7327(3) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.141824 0.685189 0.718927 0.093 Uiso 1 1 calc R U . . .
H46B H 0.108574 0.666051 0.764545 0.093 Uiso 1 1 calc R U . . .
H46C H 0.033761 0.686487 0.727446 0.093 Uiso 1 1 calc R U . . .
C20 C 0.1678(7) 0.7181(8) 0.9025(3) 0.065(3) Uani 1 1 d . . . . .
H20A H 0.123084 0.759375 0.904160 0.097 Uiso 1 1 calc R U . . .
H20B H 0.230204 0.750006 0.920139 0.097 Uiso 1 1 calc R U . . .
H20C H 0.141259 0.663501 0.913969 0.097 Uiso 1 1 calc R U . . .
Cl7 Cl 0.26626(13) 0.35978(12) 0.94510(5) 0.0408(4) Uani 1 1 d . . . . .
Cl2 Cl 0.62956(16) 1.06520(14) 0.90182(9) 0.0644(6) Uani 1 1 d . . . . .
Cl8 Cl 0.11114(18) 0.48928(18) 0.95025(6) 0.0614(6) 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'
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'
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
_geom_angle_publ_flag
C92 C93 C9 123.6(5) . . ?
C13 C93 C92 122.6(5) . . ?
C13 C93 C9 113.6(5) . . ?
C93 C92 C81 114.9(5) . . ?
C93 C92 C97 122.4(5) . . ?
C81 C92 C97 122.3(5) . . ?
C54 C65 C71 122.9(4) . . ?
C66 C65 C71 122.9(4) . . ?
C66 C65 C54 114.1(5) . . ?
O6 C58 C57 122.5(5) . . ?
O6 C58 C59 121.3(6) . . ?
C59 C58 C57 115.6(5) . . ?
C72 C71 C65 117.3(5) . . ?
C72 C71 C76 117.3(5) . . ?
C76 C71 C65 125.0(5) . . ?
C14 C10 C9 123.7(5) . . ?
C18 C10 C14 120.6(5) . . ?
C18 C10 C9 113.9(5) . . ?
C30 C41 C47 122.9(5) . . ?
C42 C41 C30 114.6(5) . . ?
C42 C41 C47 122.5(5) . . ?
N1 C8 C6 176.3(6) . . ?
C54 C55 C68 123.5(5) . . ?
C54 C55 C56 111.9(5) . . ?
C68 C55 C56 123.5(5) . . ?
C41 C30 C29 124.6(5) . . ?
C31 C30 C41 122.6(5) . . ?
C31 C30 C29 112.1(5) . . ?
C52 C47 C41 125.3(5) . . ?
C52 C47 C48 117.7(5) . . ?
C48 C47 C41 117.0(5) . . ?
C82 C83 H83 111.0 . . ?
C82 C83 C84 111.0(4) . . ?
C82 C83 C67 104.3(4) . . ?
C84 C83 H83 111.0 . . ?
C67 C83 H83 111.0 . . ?
C67 C83 C84 108.3(4) . . ?
C64 C62 C53 109.0(4) . . ?
C64 C62 C61 105.0(5) . . ?
C64 C62 C57 112.4(4) . . ?
C61 C62 C53 104.6(4) . . ?
C61 C62 C57 117.7(4) . . ?
C57 C62 C53 107.7(4) . . ?
C31 C44 C45 122.8(5) . . ?
C43 C44 C31 114.4(5) . . ?
C43 C44 C45 122.8(5) . . ?
C16 C17 C18 114.9(5) . . ?
C16 C17 C19 123.2(5) . . ?
C18 C17 C19 121.8(5) . . ?
C65 C54 C53 122.7(5) . . ?
C55 C54 C65 121.5(5) . . ?
C55 C54 C53 114.1(4) . . ?
N6 C63 C57 175.0(6) . . ?
C71 C72 H72 118.7 . . ?
C71 C72 C73 122.7(5) . . ?
C73 C72 H72 118.7 . . ?
N5 C64 C62 178.6(6) . . ?
C14 C15 C16 123.8(5) . . ?
C14 C15 C29 125.0(5) . . ?
C16 C15 C29 111.0(5) . . ?
C62 C53 H53 111.7 . . ?
C54 C53 C62 111.5(4) . . ?
C54 C53 H53 111.7 . . ?
C54 C53 C42 104.2(4) . . ?
C42 C53 C62 105.8(4) . . ?
C42 C53 H53 111.7 . . ?
C30 C31 C44 122.6(5) . . ?
C30 C31 C32 114.2(5) . . ?
C44 C31 C32 122.4(5) . . ?
C93 C13 C94 122.8(5) . . ?
C93 C13 C12 112.1(5) . . ?
C94 C13 C12 125.0(5) . . ?
C10 C14 C21 120.1(4) . . ?
C15 C14 C10 113.9(5) . . ?
C15 C14 C21 125.9(5) . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 C32 124.4(5) . . ?
C15 C16 C32 113.9(5) . . ?
C41 C42 C53 125.2(5) . . ?
C43 C42 C41 121.7(5) . . ?
C43 C42 C53 113.1(5) . . ?
C55 C68 C67 114.1(5) . . ?
C55 C68 C69 122.4(5) . . ?
C67 C68 C69 123.4(5) . . ?
C30 C29 C15 104.3(4) . . ?
C30 C29 H29 111.3 . . ?
C30 C29 C38 109.3(4) . . ?
C15 C29 H29 111.3 . . ?
C15 C29 C38 108.9(4) . . ?
C38 C29 H29 111.3 . . ?
O1 C1 C6 119.1(5) . . ?
O1 C1 C2 122.7(6) . . ?
C2 C1 C6 118.1(5) . . ?
C33 C38 C29 109.1(4) . . ?
C37 C38 C29 104.7(4) . . ?
C37 C38 C33 117.2(5) . . ?
C40 C38 C29 109.3(5) . . ?
C40 C38 C33 110.1(5) . . ?
C40 C38 C37 106.2(5) . . ?
C81 C82 C83 112.2(5) . . ?
C81 C82 C94 122.3(5) . . ?
C94 C82 C83 124.4(5) . . ?
O5 C61 C62 121.0(5) . . ?
O5 C61 C60 121.4(5) . . ?
C60 C61 C62 117.3(5) . . ?
C92 C81 C80 122.7(5) . . ?
C82 C81 C92 122.1(5) . . ?
C82 C81 C80 114.2(5) . . ?
C44 C43 C42 123.1(5) . . ?
C44 C43 C56 124.5(5) . . ?
C42 C43 C56 112.3(5) . . ?
C22 C21 C14 116.6(5) . . ?
C22 C21 C26 117.3(5) . . ?
C26 C21 C14 125.5(5) . . ?
N3 C90 C89 178.0(7) . . ?
C93 C9 H9 111.9 . . ?
C93 C9 C6 104.6(4) . . ?
C10 C9 C93 104.1(4) . . ?
C10 C9 H9 111.9 . . ?
C10 C9 C6 111.8(4) . . ?
C6 C9 H9 111.9 . . ?
C89 C84 C83 108.2(4) . . ?
C91 C84 C83 107.7(4) . . ?
C91 C84 C89 113.4(5) . . ?
C91 C84 C85 107.2(5) . . ?
C85 C84 C83 105.3(4) . . ?
C85 C84 C89 114.6(4) . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.8(6) . . ?
C23 C22 H22 118.6 . . ?
C58 C57 C56 103.5(4) . . ?
C62 C57 C58 116.4(4) . . ?
C62 C57 C56 110.0(4) . . ?
C63 C57 C58 104.7(4) . . ?
C63 C57 C62 113.5(5) . . ?
C63 C57 C56 107.9(4) . . ?
C61 C60 Cl5 114.3(4) . . ?
C59 C60 Cl5 122.9(5) . . ?
C59 C60 C61 122.7(5) . . ?
C6 C5 C12 109.5(4) . . ?
C4 C5 C6 117.4(5) . . ?
C4 C5 C12 104.3(5) . . ?
C7 C5 C6 111.2(5) . . ?
C7 C5 C4 105.6(5) . . ?
C7 C5 C12 108.2(5) . . ?
C58 C59 Cl6 114.5(5) . . ?
C60 C59 Cl6 121.7(5) . . ?
C60 C59 C58 123.4(5) . . ?
C55 C56 C43 104.0(4) . . ?
C55 C56 C57 111.1(4) . . ?
C55 C56 H56 111.3 . . ?
C43 C56 C57 107.4(4) . . ?
C43 C56 H56 111.3 . . ?
C57 C56 H56 111.3 . . ?
C102 C97 C92 124.0(5) . . ?
C102 C97 C98 119.1(6) . . ?
C98 C97 C92 116.4(5) . . ?
C47 C52 H52 118.7 . . ?
C47 C52 C51 122.6(5) . . ?
C51 C52 H52 118.7 . . ?
C22 C23 C28 121.0(6) . . ?
C24 C23 C22 117.3(5) . . ?
C24 C23 C28 121.6(5) . . ?
C8 C6 C1 105.6(4) . . ?
C8 C6 C9 107.9(4) . . ?
C8 C6 C5 113.9(5) . . ?
C1 C6 C9 104.4(4) . . ?
C5 C6 C1 116.3(5) . . ?
C5 C6 C9 108.1(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(5) . . ?
C25 C26 H26 119.8 . . ?
C38 C33 C32 108.1(4) . . ?
C39 C33 C38 114.4(5) . . ?
C39 C33 C32 105.9(4) . . ?
C39 C33 C34 106.5(5) . . ?
C34 C33 C38 116.3(5) . . ?
C34 C33 C32 104.8(5) . . ?
C10 C18 C17 123.0(5) . . ?
C10 C18 C12 112.6(5) . . ?
C17 C18 C12 123.5(5) . . ?
O2 C4 C5 120.7(6) . . ?
O2 C4 C3 121.5(6) . . ?
C5 C4 C3 117.6(6) . . ?
C48 C49 C106 119.1(6) . . ?
C50 C49 C48 119.3(6) . . ?
C50 C49 C106 121.5(6) . . ?
N2 C7 C5 176.0(7) . . ?
C97 C102 H102 119.6 . . ?
C97 C102 C101 120.9(6) . . ?
C101 C102 H102 119.6 . . ?
C31 C32 C33 109.5(4) . . ?
C31 C32 H32 111.4 . . ?
C16 C32 C31 104.4(4) . . ?
C16 C32 C33 108.5(4) . . ?
C16 C32 H32 111.4 . . ?
C33 C32 H32 111.4 . . ?
C65 C66 C80 124.9(5) . . ?
C67 C66 C65 121.5(5) . . ?
C67 C66 C80 113.1(4) . . ?
C71 C76 H76 119.7 . . ?
C75 C76 C71 120.6(5) . . ?
C75 C76 H76 119.7 . . ?
O3 C88 C89 121.1(5) . . ?
O3 C88 C87 121.3(5) . . ?
C87 C88 C89 117.5(5) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(6) . . ?
C49 C48 H48 119.4 . . ?
C13 C94 C82 115.0(5) . . ?
C13 C94 C95 123.9(5) . . ?
C82 C94 C95 120.8(5) . . ?
C90 C89 C84 111.2(5) . . ?
C90 C89 C88 105.6(5) . . ?
C90 C89 C80 108.5(4) . . ?
C88 C89 C84 117.5(4) . . ?
C88 C89 C80 104.5(4) . . ?
C80 C89 C84 109.0(4) . . ?
C68 C67 C83 123.9(5) . . ?
C66 C67 C83 112.2(5) . . ?
C66 C67 C68 123.3(5) . . ?
C52 C51 C105 122.6(6) . . ?
C50 C51 C52 116.5(5) . . ?
C50 C51 C105 120.9(6) . . ?
N8 C39 C33 174.7(6) . . ?
C72 C73 C79 117.3(5) . . ?
C72 C73 C77 121.4(6) . . ?
C79 C73 C77 121.3(5) . . ?
C76 C75 C78 119.7(5) . . ?
C79 C75 C76 120.2(5) . . ?
C79 C75 C78 120.0(6) . . ?
C49 C50 C51 122.6(6) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
O7 C37 C38 120.9(5) . . ?
O7 C37 C36 122.6(5) . . ?
C36 C37 C38 116.3(5) . . ?
C81 C80 C66 103.3(4) . . ?
C81 C80 C89 109.2(4) . . ?
C81 C80 H80 111.9 . . ?
C66 C80 C89 108.3(4) . . ?
C66 C80 H80 111.9 . . ?
C89 C80 H80 111.9 . . ?
N4 C91 C84 178.4(7) . . ?
O4 C85 C84 118.1(5) . . ?
O4 C85 C86 122.4(5) . . ?
C86 C85 C84 119.3(5) . . ?
C94 C95 H95A 108.9 . . ?
C94 C95 H95B 108.9 . . ?
C94 C95 C96 113.1(5) . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 H95A 108.9 . . ?
C96 C95 H95B 108.9 . . ?
C13 C12 C5 109.5(4) . . ?
C13 C12 H12 111.4 . . ?
C5 C12 H12 111.4 . . ?
C18 C12 C13 102.1(4) . . ?
C18 C12 C5 110.7(4) . . ?
C18 C12 H12 111.4 . . ?
C88 C87 Cl3 114.2(4) . . ?
C86 C87 Cl3 124.4(4) . . ?
C86 C87 C88 121.2(5) . . ?
N7 C40 C38 176.6(6) . . ?
C73 C79 H79 119.1 . . ?
C75 C79 C73 121.8(5) . . ?
C75 C79 H79 119.1 . . ?
C17 C19 H19A 108.7 . . ?
C17 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C17 114.2(6) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C26 C25 C27 119.6(5) . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 C27 120.6(6) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 C97 121.2(6) . . ?
C99 C98 H98 119.4 . . ?
C85 C86 Cl4 114.5(4) . . ?
C87 C86 Cl4 121.6(4) . . ?
C87 C86 C85 123.8(5) . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C68 C69 C70 111.7(5) . . ?
H69A C69 H69B 107.9 . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O8 C34 C33 119.5(5) . . ?
O8 C34 C35 121.7(6) . . ?
C35 C34 C33 118.4(5) . . ?
C98 C99 C104 119.6(6) . . ?
C100 C99 C98 118.1(6) . . ?
C100 C99 C104 122.3(6) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C99 C100 H100 118.8 . . ?
C101 C100 C99 122.4(6) . . ?
C101 C100 H100 118.8 . . ?
C4 C3 Cl2 112.9(5) . . ?
C2 C3 C4 123.5(6) . . ?
C2 C3 Cl2 123.5(6) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.2(6) . . ?
C25 C24 H24 118.9 . . ?
C37 C36 Cl7 113.8(4) . . ?
C35 C36 C37 123.9(5) . . ?
C35 C36 Cl7 122.2(5) . . ?
C102 C101 C103 119.6(7) . . ?
C100 C101 C102 118.3(6) . . ?
C100 C101 C103 122.1(7) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C44 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
C44 C45 C46 115.5(6) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C1 C2 Cl1 114.6(5) . . ?
C3 C2 Cl1 122.4(5) . . ?
C3 C2 C1 122.8(6) . . ?
C34 C35 Cl8 114.6(5) . . ?
C36 C35 C34 122.6(6) . . ?
C36 C35 Cl8 122.8(5) . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C51 C105 H10A 109.5 . . ?
C51 C105 H10B 109.5 . . ?
C51 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C49 C106 H10D 109.5 . . ?
C49 C106 H10E 109.5 . . ?
C49 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C99 C104 H10J 109.5 . . ?
C99 C104 H10K 109.5 . . ?
C99 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C87 1.697(6) . ?
Cl4 C86 1.707(6) . ?
Cl6 C59 1.737(6) . ?
Cl5 C60 1.716(6) . ?
Cl1 C2 1.706(7) . ?
O6 C58 1.171(7) . ?
O4 C85 1.197(7) . ?
O5 C61 1.172(8) . ?
O1 C1 1.184(8) . ?
O7 C37 1.183(8) . ?
O2 C4 1.204(8) . ?
O8 C34 1.205(8) . ?
O3 C88 1.180(8) . ?
C93 C92 1.395(8) . ?
C93 C13 1.392(8) . ?
C93 C9 1.536(7) . ?
C92 C81 1.427(8) . ?
C92 C97 1.499(8) . ?
N7 C40 1.148(8) . ?
N1 C8 1.147(8) . ?
C65 C71 1.475(8) . ?
C65 C54 1.427(6) . ?
C65 C66 1.420(7) . ?
C58 C57 1.562(7) . ?
C58 C59 1.500(9) . ?
C71 C72 1.397(7) . ?
C71 C76 1.431(7) . ?
N6 C63 1.138(8) . ?
N5 C64 1.119(8) . ?
C10 C14 1.450(7) . ?
C10 C9 1.510(7) . ?
C10 C18 1.383(8) . ?
C41 C30 1.406(8) . ?
C41 C47 1.493(8) . ?
C41 C42 1.399(8) . ?
C8 C6 1.474(8) . ?
C55 C54 1.394(8) . ?
C55 C68 1.396(8) . ?
C55 C56 1.523(7) . ?
C30 C31 1.374(8) . ?
C30 C29 1.523(7) . ?
C47 C52 1.381(8) . ?
C47 C48 1.400(8) . ?
N2 C7 1.142(9) . ?
N8 C39 1.131(9) . ?
C83 H83 0.9800 . ?
C83 C82 1.517(7) . ?
C83 C84 1.590(7) . ?
C83 C67 1.522(7) . ?
N4 C91 1.116(8) . ?
C62 C64 1.489(8) . ?
C62 C53 1.607(7) . ?
C62 C61 1.541(7) . ?
C62 C57 1.551(8) . ?
C44 C31 1.401(8) . ?
C44 C43 1.389(8) . ?
C44 C45 1.496(8) . ?
C17 C16 1.395(8) . ?
C17 C18 1.413(8) . ?
C17 C19 1.513(8) . ?
C54 C53 1.512(7) . ?
C63 C57 1.479(8) . ?
N3 C90 1.164(8) . ?
C72 H72 0.9300 . ?
C72 C73 1.400(8) . ?
C15 C14 1.371(7) . ?
C15 C16 1.406(8) . ?
C15 C29 1.549(7) . ?
C53 H53 0.9800 . ?
C53 C42 1.533(8) . ?
C31 C32 1.530(8) . ?
C13 C94 1.398(8) . ?
C13 C12 1.536(7) . ?
C14 C21 1.471(8) . ?
C16 C32 1.513(7) . ?
C42 C43 1.393(8) . ?
C68 C67 1.402(7) . ?
C68 C69 1.514(8) . ?
C29 H29 0.9800 . ?
C29 C38 1.595(7) . ?
C1 C6 1.574(8) . ?
C1 C2 1.484(9) . ?
C38 C33 1.563(8) . ?
C38 C37 1.539(7) . ?
C38 C40 1.490(8) . ?
C82 C81 1.386(8) . ?
C82 C94 1.420(8) . ?
C61 C60 1.496(8) . ?
C81 C80 1.520(7) . ?
C43 C56 1.541(7) . ?
C21 C22 1.397(8) . ?
C21 C26 1.439(8) . ?
C90 C89 1.480(7) . ?
C9 H9 0.9800 . ?
C9 C6 1.613(7) . ?
C84 C89 1.574(8) . ?
C84 C91 1.480(7) . ?
C84 C85 1.551(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.406(9) . ?
C57 C56 1.573(7) . ?
C60 C59 1.326(10) . ?
C5 C6 1.550(8) . ?
C5 C4 1.515(8) . ?
C5 C7 1.481(8) . ?
C5 C12 1.577(7) . ?
C56 H56 0.9800 . ?
C97 C102 1.372(9) . ?
C97 C98 1.407(8) . ?
C52 H52 0.9300 . ?
C52 C51 1.401(9) . ?
C23 C28 1.484(8) . ?
C23 C24 1.403(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.390(9) . ?
C33 C32 1.578(8) . ?
C33 C39 1.492(8) . ?
C33 C34 1.552(8) . ?
C18 C12 1.527(8) . ?
C4 C3 1.515(10) . ?
C49 C48 1.377(9) . ?
C49 C50 1.362(10) . ?
C49 C106 1.517(9) . ?
C102 H102 0.9300 . ?
C102 C101 1.412(10) . ?
C32 H32 0.9800 . ?
C66 C67 1.399(8) . ?
C66 C80 1.552(7) . ?
C76 H76 0.9300 . ?
C76 C75 1.379(9) . ?
C88 C89 1.547(8) . ?
C88 C87 1.517(8) . ?
C48 H48 0.9300 . ?
C94 C95 1.517(8) . ?
C89 C80 1.573(7) . ?
C51 C50 1.392(9) . ?
C51 C105 1.511(9) . ?
C73 C79 1.406(9) . ?
C73 C77 1.494(8) . ?
C75 C79 1.375(9) . ?
C75 C78 1.534(9) . ?
C50 H50 0.9300 . ?
C37 C36 1.494(8) . ?
C80 H80 0.9800 . ?
C85 C86 1.494(8) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.518(9) . ?
C12 H12 0.9800 . ?
C87 C86 1.315(9) . ?
C79 H79 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.507(10) . ?
C25 C24 1.383(9) . ?
C25 C27 1.513(8) . ?
C98 H98 0.9300 . ?
C98 C99 1.388(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.540(9) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C34 C35 1.475(9) . ?
C99 C100 1.386(10) . ?
C99 C104 1.493(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C100 H100 0.9300 . ?
C100 C101 1.379(11) . ?
C3 C2 1.312(11) . ?
C3 Cl2 1.719(6) . ?
C24 H24 0.9300 . ?
C36 C35 1.326(10) . ?
C36 Cl7 1.726(5) . ?
C101 C103 1.514(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.501(12) . ?
C35 Cl8 1.726(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?
C106 H10D 0.9600 . ?
C106 H10E 0.9600 . ?
C106 H10F 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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
_geom_torsion_publ_flag
Cl3 C87 C86 Cl4 -1.2(7) . . . . ?
Cl3 C87 C86 C85 -177.2(4) . . . . ?
Cl5 C60 C59 Cl6 0.9(7) . . . . ?
Cl5 C60 C59 C58 -171.6(4) . . . . ?
O6 C58 C57 C62 -165.3(5) . . . . ?
O6 C58 C57 C63 -39.1(7) . . . . ?
O6 C58 C57 C56 73.9(7) . . . . ?
O6 C58 C59 Cl6 -10.2(7) . . . . ?
O6 C58 C59 C60 162.8(6) . . . . ?
O4 C85 C86 Cl4 -8.7(7) . . . . ?
O4 C85 C86 C87 167.6(6) . . . . ?
O5 C61 C60 Cl5 8.2(7) . . . . ?
O5 C61 C60 C59 -168.6(6) . . . . ?
O1 C1 C6 C8 46.1(7) . . . . ?
O1 C1 C6 C9 -67.5(6) . . . . ?
O1 C1 C6 C5 173.5(5) . . . . ?
O1 C1 C2 Cl1 7.9(8) . . . . ?
O1 C1 C2 C3 -166.3(7) . . . . ?
O7 C37 C36 C35 -162.7(7) . . . . ?
O7 C37 C36 Cl7 12.5(8) . . . . ?
O2 C4 C3 C2 169.7(7) . . . . ?
O2 C4 C3 Cl2 -6.0(8) . . . . ?
O8 C34 C35 C36 172.1(7) . . . . ?
O8 C34 C35 Cl8 -7.2(9) . . . . ?
O3 C88 C89 C90 35.8(8) . . . . ?
O3 C88 C89 C84 160.5(6) . . . . ?
O3 C88 C89 C80 -78.5(7) . . . . ?
O3 C88 C87 Cl3 15.3(8) . . . . ?
O3 C88 C87 C86 -160.9(6) . . . . ?
C93 C92 C81 C82 4.9(7) . . . . ?
C93 C92 C81 C80 -162.8(5) . . . . ?
C93 C92 C97 C102 65.7(7) . . . . ?
C93 C92 C97 C98 -106.4(6) . . . . ?
C93 C13 C94 C82 3.3(7) . . . . ?
C93 C13 C94 C95 177.1(5) . . . . ?
C93 C13 C12 C5 58.0(5) . . . . ?
C93 C13 C12 C18 -59.3(5) . . . . ?
C93 C9 C6 C8 -173.9(4) . . . . ?
C93 C9 C6 C1 -61.9(5) . . . . ?
C93 C9 C6 C5 62.6(5) . . . . ?
C92 C93 C13 C94 1.4(7) . . . . ?
C92 C93 C13 C12 177.0(4) . . . . ?
C92 C93 C9 C10 -119.8(5) . . . . ?
C92 C93 C9 C6 122.8(5) . . . . ?
C92 C81 C80 C66 111.9(5) . . . . ?
C92 C81 C80 C89 -133.0(5) . . . . ?
C92 C97 C102 C101 -171.5(6) . . . . ?
C92 C97 C98 C99 170.8(5) . . . . ?
C65 C71 C72 C73 174.0(5) . . . . ?
C65 C71 C76 C75 -171.7(5) . . . . ?
C65 C54 C53 C62 -136.5(5) . . . . ?
C65 C54 C53 C42 109.8(5) . . . . ?
C65 C66 C67 C83 173.2(5) . . . . ?
C65 C66 C67 C68 1.3(8) . . . . ?
C65 C66 C80 C81 -116.0(5) . . . . ?
C65 C66 C80 C89 128.2(5) . . . . ?
C58 C57 C56 C55 -177.3(4) . . . . ?
C58 C57 C56 C43 69.6(5) . . . . ?
C71 C65 C54 C55 -163.5(5) . . . . ?
C71 C65 C54 C53 31.9(7) . . . . ?
C71 C65 C66 C67 163.0(5) . . . . ?
C71 C65 C66 C80 -26.1(8) . . . . ?
C71 C72 C73 C79 -2.4(8) . . . . ?
C71 C72 C73 C77 179.0(5) . . . . ?
C71 C76 C75 C79 -1.0(9) . . . . ?
C71 C76 C75 C78 177.0(5) . . . . ?
C10 C14 C21 C22 54.9(7) . . . . ?
C10 C14 C21 C26 -133.5(6) . . . . ?
C10 C9 C6 C8 74.0(5) . . . . ?
C10 C9 C6 C1 -174.0(4) . . . . ?
C10 C9 C6 C5 -49.5(6) . . . . ?
C10 C18 C12 C13 61.2(5) . . . . ?
C10 C18 C12 C5 -55.2(6) . . . . ?
C41 C30 C31 C44 0.4(8) . . . . ?
C41 C30 C31 C32 -169.8(5) . . . . ?
C41 C30 C29 C15 112.1(5) . . . . ?
C41 C30 C29 C38 -131.6(5) . . . . ?
C41 C47 C52 C51 -175.0(5) . . . . ?
C41 C47 C48 C49 175.1(5) . . . . ?
C41 C42 C43 C44 1.3(8) . . . . ?
C41 C42 C43 C56 176.8(4) . . . . ?
C55 C54 C53 C62 57.9(6) . . . . ?
C55 C54 C53 C42 -55.7(5) . . . . ?
C55 C68 C67 C83 -160.8(5) . . . . ?
C55 C68 C67 C66 10.1(7) . . . . ?
C55 C68 C69 C70 -89.2(7) . . . . ?
C30 C41 C47 C52 -119.0(6) . . . . ?
C30 C41 C47 C48 64.7(7) . . . . ?
C30 C41 C42 C53 167.8(5) . . . . ?
C30 C41 C42 C43 -9.2(7) . . . . ?
C30 C31 C32 C16 56.3(6) . . . . ?
C30 C31 C32 C33 -59.7(6) . . . . ?
C30 C29 C38 C33 -57.3(5) . . . . ?
C30 C29 C38 C37 176.5(5) . . . . ?
C30 C29 C38 C40 63.2(6) . . . . ?
C47 C41 C30 C31 -169.7(5) . . . . ?
C47 C41 C30 C29 20.7(8) . . . . ?
C47 C41 C42 C53 -14.1(8) . . . . ?
C47 C41 C42 C43 169.0(5) . . . . ?
C47 C52 C51 C50 -0.5(9) . . . . ?
C47 C52 C51 C105 -178.8(6) . . . . ?
C83 C82 C81 C92 -168.4(4) . . . . ?
C83 C82 C81 C80 0.2(6) . . . . ?
C83 C82 C94 C13 162.8(5) . . . . ?
C83 C82 C94 C95 -11.1(8) . . . . ?
C83 C84 C89 C90 -116.9(5) . . . . ?
C83 C84 C89 C88 121.2(5) . . . . ?
C83 C84 C89 C80 2.7(5) . . . . ?
C83 C84 C85 O4 71.2(6) . . . . ?
C83 C84 C85 C86 -103.2(5) . . . . ?
C62 C53 C42 C41 122.1(5) . . . . ?
C62 C53 C42 C43 -60.7(5) . . . . ?
C62 C61 C60 Cl5 -166.0(4) . . . . ?
C62 C61 C60 C59 17.2(8) . . . . ?
C62 C57 C56 C55 57.7(6) . . . . ?
C62 C57 C56 C43 -55.5(5) . . . . ?
C44 C31 C32 C16 -113.9(5) . . . . ?
C44 C31 C32 C33 130.1(5) . . . . ?
C44 C43 C56 C55 118.0(5) . . . . ?
C44 C43 C56 C57 -124.1(5) . . . . ?
C17 C16 C32 C31 115.3(6) . . . . ?
C17 C16 C32 C33 -128.0(6) . . . . ?
C17 C18 C12 C13 -108.0(6) . . . . ?
C17 C18 C12 C5 135.5(5) . . . . ?
C54 C65 C71 C72 53.7(7) . . . . ?
C54 C65 C71 C76 -133.4(6) . . . . ?
C54 C65 C66 C67 -12.0(7) . . . . ?
C54 C65 C66 C80 158.8(5) . . . . ?
C54 C55 C68 C67 -10.7(7) . . . . ?
C54 C55 C68 C69 173.2(5) . . . . ?
C54 C55 C56 C43 59.0(5) . . . . ?
C54 C55 C56 C57 -56.3(5) . . . . ?
C54 C53 C42 C41 -120.3(5) . . . . ?
C54 C53 C42 C43 56.9(5) . . . . ?
C63 C57 C56 C55 -66.6(6) . . . . ?
C63 C57 C56 C43 -179.8(4) . . . . ?
C72 C71 C76 C75 1.2(8) . . . . ?
C72 C73 C79 C75 2.6(8) . . . . ?
C64 C62 C53 C54 70.3(6) . . . . ?
C64 C62 C53 C42 -177.1(4) . . . . ?
C64 C62 C61 O5 43.1(7) . . . . ?
C64 C62 C61 C60 -142.7(5) . . . . ?
C64 C62 C57 C58 119.0(5) . . . . ?
C64 C62 C57 C63 -2.7(6) . . . . ?
C64 C62 C57 C56 -123.7(5) . . . . ?
C15 C14 C21 C22 -122.2(6) . . . . ?
C15 C14 C21 C26 49.4(8) . . . . ?
C15 C16 C32 C31 -55.5(6) . . . . ?
C15 C16 C32 C33 61.3(6) . . . . ?
C15 C29 C38 C33 56.1(5) . . . . ?
C15 C29 C38 C37 -70.1(5) . . . . ?
C15 C29 C38 C40 176.5(4) . . . . ?
C53 C62 C61 O5 -71.6(6) . . . . ?
C53 C62 C61 C60 102.6(5) . . . . ?
C53 C62 C57 C58 -120.9(5) . . . . ?
C53 C62 C57 C63 117.4(5) . . . . ?
C53 C62 C57 C56 -3.6(6) . . . . ?
C53 C42 C43 C44 -176.1(5) . . . . ?
C53 C42 C43 C56 -0.5(6) . . . . ?
C31 C30 C29 C15 -58.5(5) . . . . ?
C31 C30 C29 C38 57.8(6) . . . . ?
C31 C44 C43 C42 7.6(7) . . . . ?
C31 C44 C43 C56 -167.4(5) . . . . ?
C31 C44 C45 C46 88.6(7) . . . . ?
C13 C93 C92 C81 -5.4(7) . . . . ?
C13 C93 C92 C97 167.7(5) . . . . ?
C13 C93 C9 C10 55.3(5) . . . . ?
C13 C93 C9 C6 -62.1(5) . . . . ?
C13 C94 C95 C96 103.4(7) . . . . ?
C14 C10 C9 C93 110.7(5) . . . . ?
C14 C10 C9 C6 -136.9(5) . . . . ?
C14 C10 C18 C17 0.0(8) . . . . ?
C14 C10 C18 C12 -169.4(4) . . . . ?
C14 C15 C16 C17 3.2(8) . . . . ?
C14 C15 C16 C32 174.3(5) . . . . ?
C14 C15 C29 C30 -116.8(6) . . . . ?
C14 C15 C29 C38 126.5(6) . . . . ?
C14 C21 C22 C23 173.3(5) . . . . ?
C14 C21 C26 C25 -169.1(5) . . . . ?
C16 C17 C18 C10 -12.1(8) . . . . ?
C16 C17 C18 C12 156.0(5) . . . . ?
C16 C17 C19 C20 112.5(8) . . . . ?
C16 C15 C14 C10 -15.1(8) . . . . ?
C16 C15 C14 C21 162.2(5) . . . . ?
C16 C15 C29 C30 58.4(6) . . . . ?
C16 C15 C29 C38 -58.2(6) . . . . ?
C42 C41 C30 C31 8.4(7) . . . . ?
C42 C41 C30 C29 -161.2(5) . . . . ?
C42 C41 C47 C52 63.0(7) . . . . ?
C42 C41 C47 C48 -113.3(6) . . . . ?
C42 C43 C56 C55 -57.4(5) . . . . ?
C42 C43 C56 C57 60.4(5) . . . . ?
C68 C55 C54 C65 -0.2(8) . . . . ?
C68 C55 C54 C53 165.6(5) . . . . ?
C68 C55 C56 C43 -108.8(5) . . . . ?
C68 C55 C56 C57 136.0(5) . . . . ?
C29 C30 C31 C44 171.2(5) . . . . ?
C29 C30 C31 C32 1.0(6) . . . . ?
C29 C15 C14 C10 159.5(5) . . . . ?
C29 C15 C14 C21 -23.2(9) . . . . ?
C29 C15 C16 C17 -172.1(5) . . . . ?
C29 C15 C16 C32 -1.0(6) . . . . ?
C29 C38 C33 C32 1.3(5) . . . . ?
C29 C38 C33 C39 118.9(5) . . . . ?
C29 C38 C33 C34 -116.1(5) . . . . ?
C29 C38 C37 O7 -73.9(7) . . . . ?
C29 C38 C37 C36 100.9(6) . . . . ?
C38 C33 C32 C31 54.7(5) . . . . ?
C38 C33 C32 C16 -58.6(6) . . . . ?
C38 C33 C34 O8 -171.9(5) . . . . ?
C38 C33 C34 C35 14.9(8) . . . . ?
C38 C37 C36 C35 22.6(9) . . . . ?
C38 C37 C36 Cl7 -162.2(4) . . . . ?
C82 C83 C84 C89 54.0(5) . . . . ?
C82 C83 C84 C91 -69.0(6) . . . . ?
C82 C83 C84 C85 176.9(4) . . . . ?
C82 C83 C67 C68 113.0(6) . . . . ?
C82 C83 C67 C66 -58.8(6) . . . . ?
C82 C81 C80 C66 -56.6(5) . . . . ?
C82 C81 C80 C89 58.4(6) . . . . ?
C82 C94 C95 C96 -83.1(7) . . . . ?
C61 C62 C53 C54 -177.9(4) . . . . ?
C61 C62 C53 C42 -65.2(5) . . . . ?
C61 C62 C57 C58 -3.1(6) . . . . ?
C61 C62 C57 C63 -124.8(5) . . . . ?
C61 C62 C57 C56 114.2(5) . . . . ?
C61 C60 C59 Cl6 177.4(4) . . . . ?
C61 C60 C59 C58 4.9(9) . . . . ?
C81 C92 C97 C102 -121.8(6) . . . . ?
C81 C92 C97 C98 66.1(7) . . . . ?
C81 C82 C94 C13 -3.8(7) . . . . ?
C81 C82 C94 C95 -177.8(5) . . . . ?
C43 C44 C31 C30 -8.4(7) . . . . ?
C43 C44 C31 C32 161.0(5) . . . . ?
C43 C44 C45 C46 -88.7(7) . . . . ?
C21 C22 C23 C28 178.5(5) . . . . ?
C21 C22 C23 C24 -2.8(9) . . . . ?
C21 C26 C25 C24 -4.0(9) . . . . ?
C21 C26 C25 C27 178.3(6) . . . . ?
C90 C89 C80 C81 64.2(6) . . . . ?
C90 C89 C80 C66 176.0(5) . . . . ?
C9 C93 C92 C81 169.2(4) . . . . ?
C9 C93 C92 C97 -17.7(7) . . . . ?
C9 C93 C13 C94 -173.8(4) . . . . ?
C9 C93 C13 C12 1.8(6) . . . . ?
C9 C10 C14 C15 -150.3(5) . . . . ?
C9 C10 C14 C21 32.2(7) . . . . ?
C9 C10 C18 C17 165.2(5) . . . . ?
C9 C10 C18 C12 -4.1(6) . . . . ?
C84 C83 C82 C81 -58.0(6) . . . . ?
C84 C83 C82 C94 134.2(5) . . . . ?
C84 C83 C67 C68 -128.8(5) . . . . ?
C84 C83 C67 C66 59.4(5) . . . . ?
C84 C89 C80 C81 -57.0(5) . . . . ?
C84 C89 C80 C66 54.8(5) . . . . ?
C84 C85 C86 Cl4 165.4(4) . . . . ?
C84 C85 C86 C87 -18.3(8) . . . . ?
C22 C21 C26 C25 2.4(8) . . . . ?
C22 C23 C24 C25 1.2(10) . . . . ?
C57 C58 C59 Cl6 161.4(4) . . . . ?
C57 C58 C59 C60 -25.6(8) . . . . ?
C57 C62 C53 C54 -51.9(5) . . . . ?
C57 C62 C53 C42 60.7(5) . . . . ?
C57 C62 C61 O5 168.9(5) . . . . ?
C57 C62 C61 C60 -16.9(7) . . . . ?
C5 C4 C3 C2 -15.3(9) . . . . ?
C5 C4 C3 Cl2 169.0(5) . . . . ?
C59 C58 C57 C62 23.3(6) . . . . ?
C59 C58 C57 C63 149.5(5) . . . . ?
C59 C58 C57 C56 -97.5(5) . . . . ?
C56 C55 C54 C65 -167.9(4) . . . . ?
C56 C55 C54 C53 -2.2(6) . . . . ?
C56 C55 C68 C67 155.6(5) . . . . ?
C56 C55 C68 C69 -20.4(8) . . . . ?
C97 C92 C81 C82 -168.2(5) . . . . ?
C97 C92 C81 C80 24.1(7) . . . . ?
C97 C102 C101 C100 0.6(10) . . . . ?
C97 C102 C101 C103 177.8(7) . . . . ?
C97 C98 C99 C100 2.0(9) . . . . ?
C97 C98 C99 C104 -175.1(6) . . . . ?
C52 C47 C48 C49 -1.5(9) . . . . ?
C52 C51 C50 C49 -0.3(10) . . . . ?
C6 C1 C2 Cl1 -168.8(4) . . . . ?
C6 C1 C2 C3 17.0(9) . . . . ?
C6 C5 C4 O2 -164.2(5) . . . . ?
C6 C5 C4 C3 20.7(7) . . . . ?
C6 C5 C12 C13 -52.6(6) . . . . ?
C6 C5 C12 C18 59.2(6) . . . . ?
C26 C21 C22 C23 1.0(8) . . . . ?
C26 C25 C24 C23 2.1(10) . . . . ?
C33 C38 C37 O7 165.1(6) . . . . ?
C33 C38 C37 C36 -20.1(7) . . . . ?
C33 C34 C35 C36 -14.9(9) . . . . ?
C33 C34 C35 Cl8 165.8(5) . . . . ?
C18 C10 C14 C15 13.4(7) . . . . ?
C18 C10 C14 C21 -164.0(5) . . . . ?
C18 C10 C9 C93 -54.0(5) . . . . ?
C18 C10 C9 C6 58.4(6) . . . . ?
C18 C17 C16 C15 10.7(8) . . . . ?
C18 C17 C16 C32 -159.4(5) . . . . ?
C18 C17 C19 C20 -71.2(8) . . . . ?
C4 C5 C6 C8 114.7(6) . . . . ?
C4 C5 C6 C1 -8.5(7) . . . . ?
C4 C5 C6 C9 -125.5(5) . . . . ?
C4 C5 C12 C13 73.9(6) . . . . ?
C4 C5 C12 C18 -174.3(5) . . . . ?
C4 C3 C2 Cl1 -178.1(5) . . . . ?
C4 C3 C2 C1 -4.3(10) . . . . ?
C7 C5 C6 C8 -7.1(7) . . . . ?
C7 C5 C6 C1 -130.3(5) . . . . ?
C7 C5 C6 C9 112.7(5) . . . . ?
C7 C5 C4 O2 -39.6(7) . . . . ?
C7 C5 C4 C3 145.4(5) . . . . ?
C7 C5 C12 C13 -174.0(5) . . . . ?
C7 C5 C12 C18 -62.2(6) . . . . ?
C102 C97 C98 C99 -1.7(9) . . . . ?
C32 C33 C34 O8 68.9(7) . . . . ?
C32 C33 C34 C35 -104.3(6) . . . . ?
C66 C65 C71 C72 -120.9(5) . . . . ?
C66 C65 C71 C76 52.0(8) . . . . ?
C66 C65 C54 C55 11.5(7) . . . . ?
C66 C65 C54 C53 -153.0(5) . . . . ?
C76 C71 C72 C73 0.5(8) . . . . ?
C76 C75 C79 C73 -1.0(9) . . . . ?
C88 C89 C80 C81 176.6(4) . . . . ?
C88 C89 C80 C66 -71.6(5) . . . . ?
C88 C87 C86 Cl4 174.6(4) . . . . ?
C88 C87 C86 C85 -1.4(8) . . . . ?
C48 C47 C52 C51 1.4(8) . . . . ?
C48 C49 C50 C51 0.2(10) . . . . ?
C94 C13 C12 C5 -126.5(5) . . . . ?
C94 C13 C12 C18 116.2(5) . . . . ?
C94 C82 C81 C92 -0.3(8) . . . . ?
C94 C82 C81 C80 168.3(5) . . . . ?
C89 C84 C85 O4 -170.1(5) . . . . ?
C89 C84 C85 C86 15.5(7) . . . . ?
C89 C88 C87 Cl3 -161.7(4) . . . . ?
C89 C88 C87 C86 22.1(8) . . . . ?
C67 C83 C82 C81 58.4(6) . . . . ?
C67 C83 C82 C94 -109.4(6) . . . . ?
C67 C83 C84 C89 -59.9(5) . . . . ?
C67 C83 C84 C91 177.1(4) . . . . ?
C67 C83 C84 C85 63.0(5) . . . . ?
C67 C68 C69 C70 95.1(6) . . . . ?
C67 C66 C80 C81 55.5(6) . . . . ?
C67 C66 C80 C89 -60.3(6) . . . . ?
C39 C33 C32 C31 -68.3(6) . . . . ?
C39 C33 C32 C16 178.3(5) . . . . ?
C39 C33 C34 O8 -43.1(7) . . . . ?
C39 C33 C34 C35 143.8(6) . . . . ?
C50 C49 C48 C47 0.8(9) . . . . ?
C37 C38 C33 C32 119.9(5) . . . . ?
C37 C38 C33 C39 -122.5(5) . . . . ?
C37 C38 C33 C34 2.5(7) . . . . ?
C37 C36 C35 C34 -4.6(10) . . . . ?
C37 C36 C35 Cl8 174.7(5) . . . . ?
C80 C66 C67 C83 1.4(6) . . . . ?
C80 C66 C67 C68 -170.5(5) . . . . ?
C91 C84 C89 C90 2.5(6) . . . . ?
C91 C84 C89 C88 -119.4(5) . . . . ?
C91 C84 C89 C80 122.1(5) . . . . ?
C91 C84 C85 O4 -43.2(7) . . . . ?
C91 C84 C85 C86 142.4(5) . . . . ?
C85 C84 C89 C90 126.0(5) . . . . ?
C85 C84 C89 C88 4.2(6) . . . . ?
C85 C84 C89 C80 -114.4(5) . . . . ?
C12 C13 C94 C82 -171.7(5) . . . . ?
C12 C13 C94 C95 2.1(8) . . . . ?
C12 C5 C6 C8 -126.6(5) . . . . ?
C12 C5 C6 C1 110.2(5) . . . . ?
C12 C5 C6 C9 -6.8(6) . . . . ?
C12 C5 C4 O2 74.3(7) . . . . ?
C12 C5 C4 C3 -100.7(6) . . . . ?
C87 C88 C89 C90 -147.1(5) . . . . ?
C87 C88 C89 C84 -22.4(7) . . . . ?
C87 C88 C89 C80 98.5(5) . . . . ?
C40 C38 C33 C32 -118.6(5) . . . . ?
C40 C38 C33 C39 -1.0(6) . . . . ?
C40 C38 C33 C34 124.0(5) . . . . ?
C40 C38 C37 O7 41.6(8) . . . . ?
C40 C38 C37 C36 -143.6(5) . . . . ?
C19 C17 C16 C15 -172.7(5) . . . . ?
C19 C17 C16 C32 17.2(9) . . . . ?
C19 C17 C18 C10 171.2(5) . . . . ?
C19 C17 C18 C12 -20.6(8) . . . . ?
C98 C97 C102 C101 0.4(9) . . . . ?
C98 C99 C100 C101 -1.1(10) . . . . ?
C69 C68 C67 C83 15.2(8) . . . . ?
C69 C68 C67 C66 -173.8(5) . . . . ?
C77 C73 C79 C75 -178.8(6) . . . . ?
C34 C33 C32 C31 179.3(4) . . . . ?
C34 C33 C32 C16 66.0(6) . . . . ?
C99 C100 C101 C102 -0.2(11) . . . . ?
C99 C100 C101 C103 -177.4(7) . . . . ?
C28 C23 C24 C25 179.9(6) . . . . ?
C27 C25 C24 C23 179.8(6) . . . . ?
C45 C44 C31 C30 174.0(5) . . . . ?
C45 C44 C31 C32 -16.6(8) . . . . ?
C45 C44 C43 C42 -174.8(5) . . . . ?
C45 C44 C43 C56 10.2(8) . . . . ?
C2 C1 C6 C8 -137.1(5) . . . . ?
C2 C1 C6 C9 109.3(5) . . . . ?
C2 C1 C6 C5 -9.7(7) . . . . ?
C78 C75 C79 C73 -179.0(6) . . . . ?
C105 C51 C50 C49 178.0(7) . . . . ?
C106 C49 C48 C47 -178.1(6) . . . . ?
C106 C49 C50 C51 179.0(7) . . . . ?
C104 C99 C100 C101 176.0(7) . . . . ?
Cl7 C36 C35 C34 -179.4(5) . . . . ?
Cl7 C36 C35 Cl8 -0.2(9) . . . . ?
Cl2 C3 C2 Cl1 -2.8(9) . . . . ?
Cl2 C3 C2 C1 170.9(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.000 0.002 2245 689 ' '
2 0.363 0.605 0.752 18 -1 ' '
3 0.319 0.569 0.936 7 0 ' '
4 0.375 0.639 0.564 7 0 ' '
5 0.637 0.394 0.248 18 -1 ' '
6 0.625 0.361 0.436 7 0 ' '
7 0.680 0.431 0.064 7 0 ' '
