#------------------------------------------------------------------------------
#$Date: 2022-01-16 16:30:55 +0200 (Sun, 16 Jan 2022) $
#$Revision: 272066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/56/4135637.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_4135637
loop_
_publ_author_name
'Petrov, Nino G.'
'Chartier, Patrick'
'Maris, Thierry'
'Wuest, James D.'
_publ_contact_author_name
;
;
_publ_section_title
;
 Designing Tetraoxa[8]circulenes To Serve as Hosts and Sensors
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              556
_journal_page_last               572
_journal_paper_doi               10.1021/jacs.1c11728
_journal_volume                  144
_journal_year                    2021
_chemical_formula_moiety         '5(C6 H4 Cl2), C80 H40 O4'
_chemical_formula_sum            'C110 H60 Cl10 O4'
_chemical_formula_weight         1800.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9909(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.4743(11)
_cell_length_b                   10.2536(4)
_cell_length_c                   27.1459(10)
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    100
_cell_measurement_theta_max      52.246
_cell_measurement_theta_min      2.933
_cell_volume                     8193.6(5)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            133914
_diffrn_reflns_point_group_measured_fraction_full 0.498
_diffrn_reflns_point_group_measured_fraction_max 0.498
_diffrn_reflns_theta_full        52.244
_diffrn_reflns_theta_max         52.244
_diffrn_reflns_theta_min         2.612
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1188 before and 0.0853 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1225 before and 0.0857 after correction.
 The Ratio of minimum to maximum transmission is 0.65.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 133914 reflections, Rint = 0.0890
 (100976 with I > 3sig(I), Rint = 0.0834)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       Block
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     1280
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1378P)²+44.5646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2310
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                6884
_reflns_number_total             7286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jw1882_7_5PhCl2.cif
_cod_data_source_block           jw1882
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               4135637
_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   0.797
_shelx_estimated_absorpt_t_min   0.566
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.529(3) 0.471(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.005
4. Others
 Sof(C1G)=Sof(C2G)=Sof(H2G)=Sof(C3G)=Sof(H3G)=Sof(C4G)=Sof(H4G)=Sof(C5G)=
 Sof(H5G)=Sof(C6G)=Sof(Cl1G)=Sof(Cl2G)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(H6A)=Sof(Cl1A)=Sof(Cl2A)=FVAR(1)
 Sof(Cl1H)=Sof(Cl2H)=Sof(C1H)=Sof(C2H)=Sof(C3H)=Sof(H3H)=Sof(C4H)=Sof(H4H)=
 Sof(C5H)=Sof(H5H)=Sof(C6H)=Sof(H6H)=1-FVAR(2)
 Sof(Cl1E)=Sof(Cl2E)=Sof(C2E)=Sof(C3E)=Sof(H3E)=Sof(C4E)=Sof(H4E)=Sof(C5E)=
 Sof(H5E)=Sof(C6E)=Sof(H6E)=Sof(C1E)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C32(H32), C39(H39), C46(H46), C53(H53), C60(H60), C67(H67), C74(H74)
5.b Aromatic/amide H refined with riding coordinates:
 C3D(H3D), C4D(H4D), C5D(H5D), C6D(H6D), C3B(H3B), C4B(H4B), C5B(H5B),
 C6B(H6B), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C27(H27), C28(H28), C29(H29),
  C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42),
 C43(H43), C44(H44), C48(H48), C49(H49), C50(H50), C51(H51), C55(H55), C56(H56),
  C57(H57), C58(H58), C62(H62), C63(H63), C64(H64), C65(H65), C69(H69),
 C70(H70), C71(H71), C72(H72), C76(H76), C77(H77), C78(H78), C79(H79), C3A(H3A),
  C4A(H4A), C5A(H5A), C6A(H6A), C2G(H2G), C3G(H3G), C4G(H4G), C5G(H5G),
 C3E(H3E), C4E(H4E), C5E(H5E), C6E(H6E), C3H(H3H), C4H(H4H), C5H(H5H), C6H(H6H)
5.c Fitted hexagon refined as free rotating group:
 C1D(C2D,C3D,C4D,C5D,C6D), C2B(C3B,C4B,C5B,C6B,C1B), C2C(C3C,C4C,C5C,C6C,C1C),
 C1A(C2A,C3A,C4A,C5A,C6A), C1G(C2G,C3G,C4G,C5G,C6G), C2E(C3E,C4E,C5E,C6E,C1E),
 C1H(C2H,C3H,C4H,C5H,C6H)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
C1D C 0.2950(2) -0.0496(11) 0.4772(4) 0.0507(19) Uani 1 1 d . U . . .
C2D C 0.3079(3) -0.0598(11) 0.5301(4) 0.0519(19) Uani 1 1 d G U . . .
C3D C 0.3505(3) -0.0164(12) 0.5573(3) 0.056(2) Uani 1 1 d G U . . .
H3D H 0.3594 -0.0234 0.5934 0.068 Uiso 1 1 calc R . . . .
C4D C 0.3802(3) 0.0372(10) 0.5316(4) 0.056(2) Uani 1 1 d G U . . .
H4D H 0.4093 0.0669 0.5502 0.067 Uiso 1 1 calc R . . . .
C5D C 0.3673(3) 0.0475(10) 0.4787(4) 0.056(2) Uani 1 1 d G U . . .
H5D H 0.3876 0.0842 0.4612 0.067 Uiso 1 1 calc R . . . .
C6D C 0.3247(3) 0.0041(12) 0.4516(3) 0.050(2) Uani 1 1 d G U . . .
H6D H 0.3159 0.0111 0.4154 0.060 Uiso 1 1 calc R . . . .
Cl1D Cl 0.24297(13) -0.1000(4) 0.44041(17) 0.0558(9) Uani 1 1 d . U . . .
Cl2D Cl 0.27016(14) -0.1191(4) 0.56137(16) 0.0544(9) Uani 1 1 d . U . . .
Cl1B Cl 0.76314(15) 0.0529(4) 0.5000(2) 0.0649(10) Uani 1 1 d . U . . .
Cl2B Cl 0.66583(16) 0.1089(5) 0.5126(2) 0.0717(12) Uani 1 1 d . U . . .
C2B C 0.6842(4) -0.0515(8) 0.5105(5) 0.065(2) Uani 1 1 d . U . . .
C3B C 0.6558(3) -0.1552(11) 0.5138(5) 0.064(3) Uani 1 1 d G U . . .
H3B H 0.6261 -0.1391 0.5175 0.077 Uiso 1 1 calc R . . . .
C4B C 0.6708(3) -0.2827(9) 0.5118(5) 0.063(3) Uani 1 1 d G U . . .
H4B H 0.6513 -0.3536 0.5140 0.076 Uiso 1 1 calc R . . . .
C5B C 0.7142(4) -0.3063(8) 0.5064(5) 0.061(3) Uani 1 1 d G U . . .
H5B H 0.7245 -0.3934 0.5050 0.074 Uiso 1 1 calc R . . . .
C6B C 0.7427(3) -0.2026(10) 0.5031(5) 0.059(3) Uani 1 1 d G U . . .
H6B H 0.7724 -0.2187 0.4994 0.070 Uiso 1 1 calc R . . . .
C1B C 0.7277(3) -0.0751(9) 0.5051(5) 0.062(2) Uani 1 1 d G U . . .
Cl1C Cl 0.47515(17) 0.0574(5) 0.2949(2) 0.0714(12) Uani 1 1 d . U . . .
Cl2C Cl 0.40198(14) 0.0160(4) 0.35775(17) 0.0559(9) Uani 1 1 d . U . . .
C2C C 0.4600(3) 0.0174(12) 0.3887(4) 0.062(2) Uani 1 1 d . U . . .
C3C C 0.4751(3) 0.0063(12) 0.4415(4) 0.063(3) Uani 1 1 d G U . . .
H3C H 0.4537 -0.0046 0.4612 0.076 Uiso 1 1 calc R . . . .
C4C C 0.5213(4) 0.0111(12) 0.4653(3) 0.066(3) Uani 1 1 d G U . . .
H4C H 0.5315 0.0035 0.5013 0.079 Uiso 1 1 calc R . . . .
C5C C 0.5524(3) 0.0270(13) 0.4363(5) 0.067(3) Uani 1 1 d G U . . .
H5C H 0.5840 0.0303 0.4526 0.080 Uiso 1 1 calc R . . . .
C6C C 0.5374(4) 0.0382(13) 0.3836(5) 0.067(3) Uani 1 1 d G U . . .
H6C H 0.5587 0.0491 0.3638 0.080 Uiso 1 1 calc R . . . .
C1C C 0.4912(4) 0.0334(13) 0.3598(3) 0.067(2) Uani 1 1 d G U . . .
C1 C 0.4776(4) 0.3424(13) 0.5673(5) 0.0287(17) Uani 1 1 d . U . . .
O1 O 0.5189(3) 0.3490(8) 0.6510(3) 0.0278(15) Uani 1 1 d . U . . .
O2 O 0.3583(3) 0.3699(9) 0.5012(3) 0.0293(15) Uani 1 1 d . U . . .
C2 C 0.5241(4) 0.3432(13) 0.5675(5) 0.0288(17) Uani 1 1 d . U . . .
C3 C 0.5475(4) 0.3475(13) 0.5302(5) 0.0274(16) Uani 1 1 d . U . . .
O3 O 0.4529(3) 0.3565(8) 0.3534(3) 0.0271(14) Uani 1 1 d . U . . .
C4 C 0.5352(4) 0.3482(12) 0.4753(5) 0.0263(16) Uani 1 1 d . U . . .
O4 O 0.6131(2) 0.3672(8) 0.5039(3) 0.0236(14) Uani 1 1 d . U . . .
C5 C 0.4944(4) 0.3506(12) 0.4368(5) 0.0253(16) Uani 1 1 d . U . . .
C6 C 0.4471(4) 0.3479(12) 0.4358(5) 0.0239(16) Uani 1 1 d . U . . .
C7 C 0.4242(4) 0.3496(12) 0.4747(5) 0.0257(16) Uani 1 1 d . U . . .
C8 C 0.4356(4) 0.3484(12) 0.5276(5) 0.0262(16) Uani 1 1 d . U . . .
C9 C 0.4751(4) 0.3479(13) 0.6196(5) 0.0291(17) Uani 1 1 d . U . . .
C10 C 0.4348(4) 0.3558(13) 0.6319(5) 0.0294(17) Uani 1 1 d . U . . .
C11 C 0.3934(4) 0.3651(12) 0.5935(5) 0.0278(17) Uani 1 1 d . U . . .
C12 C 0.3966(4) 0.3604(13) 0.5431(5) 0.0273(17) Uani 1 1 d . U . . .
C13 C 0.3766(4) 0.3619(13) 0.4589(5) 0.0262(16) Uani 1 1 d . U . . .
C14 C 0.3525(4) 0.3715(12) 0.4090(4) 0.0251(16) Uani 1 1 d . U . . .
C15 C 0.3757(4) 0.3651(12) 0.3702(5) 0.0277(17) Uani 1 1 d . U . . .
C16 C 0.4238(4) 0.3550(12) 0.3863(5) 0.0261(17) Uani 1 1 d . U . . .
C17 C 0.4961(4) 0.3578(13) 0.3851(5) 0.0294(17) Uani 1 1 d . U . . .
C18 C 0.5372(4) 0.3698(13) 0.3724(5) 0.0300(17) Uani 1 1 d . U . . .
C19 C 0.5778(4) 0.3716(13) 0.4111(5) 0.0296(17) Uani 1 1 d . U . . .
C20 C 0.5763(4) 0.3584(13) 0.4605(5) 0.0262(17) Uani 1 1 d . U . . .
C21 C 0.5952(4) 0.3582(13) 0.5460(5) 0.0249(16) Uani 1 1 d . U . . .
C22 C 0.6186(4) 0.3591(12) 0.5954(5) 0.0264(17) Uani 1 1 d . U . . .
C23 C 0.5950(4) 0.3518(13) 0.6334(5) 0.0271(17) Uani 1 1 d . U . . .
C24 C 0.5480(4) 0.3458(13) 0.6189(5) 0.0293(17) Uani 1 1 d . U . . .
C25 C 0.3515(4) 0.3863(13) 0.6129(5) 0.0314(18) Uani 1 1 d . U . . .
H25 H 0.3226 0.3913 0.5854 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3532(4) 0.2754(14) 0.6495(5) 0.0347(18) Uani 1 1 d . U . . .
C27 C 0.3170(4) 0.1848(14) 0.6471(5) 0.034(2) Uani 1 1 d . U . . .
H27 H 0.2893 0.1934 0.6213 0.041 Uiso 1 1 calc R . . . .
C28 C 0.3222(5) 0.0864(14) 0.6817(5) 0.037(2) Uani 1 1 d . U . . .
H28 H 0.2988 0.0237 0.6792 0.044 Uiso 1 1 calc R . . . .
C29 C 0.3618(5) 0.0777(14) 0.7205(5) 0.038(2) Uani 1 1 d . U . . .
H29 H 0.3644 0.0110 0.7453 0.045 Uiso 1 1 calc R . . . .
C30 C 0.3980(5) 0.1643(15) 0.7242(6) 0.040(2) Uani 1 1 d . U . . .
H30 H 0.4251 0.1557 0.7508 0.048 Uiso 1 1 calc R . . . .
C31 C 0.3936(5) 0.2621(15) 0.6885(5) 0.0359(18) Uani 1 1 d . U . . .
C32 C 0.4279(4) 0.3636(14) 0.6861(5) 0.0321(18) Uani 1 1 d . U . . .
H32 H 0.4567 0.3567 0.7139 0.038 Uiso 1 1 calc R . . . .
C33 C 0.4023(4) 0.4951(14) 0.6859(5) 0.0332(18) Uani 1 1 d . U . . .
C34 C 0.4168(5) 0.6021(14) 0.7183(5) 0.036(2) Uani 1 1 d . U . . .
H34 H 0.4436 0.5954 0.7454 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3923(5) 0.7180(16) 0.7108(6) 0.041(2) Uani 1 1 d . U . . .
H35 H 0.4022 0.7908 0.7325 0.049 Uiso 1 1 calc R . . . .
C36 C 0.3524(5) 0.7253(15) 0.6706(5) 0.040(2) Uani 1 1 d . U . . .
H36 H 0.3348 0.8029 0.6661 0.048 Uiso 1 1 calc R . . . .
C37 C 0.3387(5) 0.6230(15) 0.6381(6) 0.038(2) Uani 1 1 d . U . . .
H37 H 0.3127 0.6319 0.6101 0.045 Uiso 1 1 calc R . . . .
C38 C 0.3621(4) 0.5083(14) 0.6454(5) 0.0338(18) Uani 1 1 d . U . . .
C39 C 0.3017(4) 0.3956(12) 0.3885(4) 0.0242(16) Uani 1 1 d . U . . .
H39 H 0.2851 0.4021 0.4157 0.029 Uiso 1 1 calc R . . . .
C40 C 0.2976(4) 0.5179(13) 0.3552(5) 0.0308(18) Uani 1 1 d . U . . .
C41 C 0.2766(4) 0.6323(13) 0.3624(5) 0.033(2) Uani 1 1 d . U . . .
H41 H 0.2615 0.6387 0.3888 0.040 Uiso 1 1 calc R . . . .
C42 C 0.2775(5) 0.7361(15) 0.3317(6) 0.040(2) Uani 1 1 d . U . . .
H42 H 0.2632 0.8149 0.3374 0.049 Uiso 1 1 calc R . . . .
C43 C 0.2991(5) 0.7310(15) 0.2917(6) 0.041(2) Uani 1 1 d . U . . .
H43 H 0.2986 0.8038 0.2700 0.049 Uiso 1 1 calc R . . . .
C44 C 0.3213(5) 0.6150(13) 0.2850(5) 0.035(2) Uani 1 1 d . U . . .
H44 H 0.3370 0.6090 0.2590 0.041 Uiso 1 1 calc R . . . .
C45 C 0.3203(4) 0.5081(13) 0.3169(5) 0.0307(18) Uani 1 1 d . U . . .
C46 C 0.3445(4) 0.3773(12) 0.3167(5) 0.0265(17) Uani 1 1 d . U . . .
H46 H 0.3607 0.3700 0.2891 0.032 Uiso 1 1 calc R . . . .
C47 C 0.3076(4) 0.2766(12) 0.3128(5) 0.0283(17) Uani 1 1 d . U . . .
C48 C 0.2956(4) 0.1792(13) 0.2753(5) 0.030(2) Uani 1 1 d . U . . .
H48 H 0.3113 0.1726 0.2494 0.036 Uiso 1 1 calc R . . . .
C49 C 0.2618(4) 0.0949(13) 0.2762(5) 0.033(2) Uani 1 1 d . U . . .
H49 H 0.2538 0.0300 0.2504 0.040 Uiso 1 1 calc R . . . .
C50 C 0.2382(4) 0.1009(13) 0.3139(5) 0.033(2) Uani 1 1 d . U . . .
H50 H 0.2147 0.0402 0.3138 0.039 Uiso 1 1 calc R . . . .
C51 C 0.2496(4) 0.1984(13) 0.3525(5) 0.031(2) Uani 1 1 d . U . . .
H51 H 0.2337 0.2053 0.3782 0.037 Uiso 1 1 calc R . . . .
C52 C 0.2855(4) 0.2840(12) 0.3512(5) 0.0271(17) Uani 1 1 d . U . . .
C53 C 0.5452(4) 0.3909(14) 0.3200(5) 0.0323(18) Uani 1 1 d . U . . .
H53 H 0.5163 0.3877 0.2924 0.039 Uiso 1 1 calc R . . . .
C54 C 0.5790(4) 0.2851(15) 0.3131(5) 0.0337(18) Uani 1 1 d . U . . .
C55 C 0.5737(5) 0.1966(15) 0.2755(5) 0.037(2) Uani 1 1 d . U . . .
H55 H 0.5468 0.1974 0.2483 0.044 Uiso 1 1 calc R . . . .
C56 C 0.6067(5) 0.1054(15) 0.2756(5) 0.036(2) Uani 1 1 d . U . . .
H56 H 0.6021 0.0426 0.2491 0.044 Uiso 1 1 calc R . . . .
C57 C 0.6474(5) 0.1039(15) 0.3152(5) 0.036(2) Uani 1 1 d . U . . .
H57 H 0.6705 0.0414 0.3156 0.043 Uiso 1 1 calc R . . . .
C58 C 0.6524(5) 0.1985(15) 0.3539(6) 0.037(2) Uani 1 1 d . U . . .
H58 H 0.6792 0.1997 0.3813 0.045 Uiso 1 1 calc R . . . .
C59 C 0.6193(4) 0.2875(14) 0.3522(5) 0.0338(18) Uani 1 1 d . U . . .
C60 C 0.6199(4) 0.3943(13) 0.3916(5) 0.0320(17) Uani 1 1 d . U . . .
H60 H 0.6488 0.3975 0.4193 0.038 Uiso 1 1 calc R . . . .
C61 C 0.6092(4) 0.5218(14) 0.3616(5) 0.0351(18) Uani 1 1 d . U . . .
C62 C 0.6341(5) 0.6369(15) 0.3718(6) 0.039(2) Uani 1 1 d . U . . .
H62 H 0.6616 0.6384 0.3980 0.047 Uiso 1 1 calc R . . . .
C63 C 0.6191(5) 0.7505(16) 0.3438(6) 0.044(2) Uani 1 1 d . U . . .
H63 H 0.6350 0.8307 0.3514 0.053 Uiso 1 1 calc R . . . .
C64 C 0.5799(5) 0.7398(17) 0.3042(6) 0.046(2) Uani 1 1 d . U . . .
H64 H 0.5694 0.8147 0.2840 0.055 Uiso 1 1 calc R . . . .
C65 C 0.5559(5) 0.6279(15) 0.2931(5) 0.039(2) Uani 1 1 d . U . . .
H65 H 0.5301 0.6245 0.2646 0.047 Uiso 1 1 calc R . . . .
C66 C 0.5683(4) 0.5213(14) 0.3224(5) 0.0337(18) Uani 1 1 d . U . . .
C67 C 0.6697(4) 0.3775(12) 0.6172(5) 0.0263(17) Uani 1 1 d . U . . .
H67 H 0.6864 0.3839 0.5900 0.032 Uiso 1 1 calc R . . . .
C68 C 0.6851(4) 0.2583(12) 0.6532(5) 0.0275(17) Uani 1 1 d . U . . .
C69 C 0.7191(4) 0.1724(13) 0.6523(5) 0.0288(19) Uani 1 1 d . U . . .
H69 H 0.7344 0.1777 0.6260 0.035 Uiso 1 1 calc R . . . .
C70 C 0.7313(4) 0.0792(13) 0.6890(5) 0.032(2) Uani 1 1 d . U . . .
H70 H 0.7548 0.0190 0.6882 0.038 Uiso 1 1 calc R . . . .
C71 C 0.7088(4) 0.0727(13) 0.7281(5) 0.0298(19) Uani 1 1 d . U . . .
H71 H 0.7175 0.0089 0.7542 0.036 Uiso 1 1 calc R . . . .
C72 C 0.6736(4) 0.1607(13) 0.7287(5) 0.0269(19) Uani 1 1 d . U . . .
H72 H 0.6580 0.1560 0.7547 0.032 Uiso 1 1 calc R . . . .
C73 C 0.6621(4) 0.2526(13) 0.6915(5) 0.0273(17) Uani 1 1 d . U . . .
C74 C 0.6259(4) 0.3629(13) 0.6883(5) 0.0278(17) Uani 1 1 d . U . . .
H74 H 0.6091 0.3570 0.7154 0.033 Uiso 1 1 calc R . . . .
C75 C 0.6520(4) 0.4909(13) 0.6891(5) 0.0300(17) Uani 1 1 d . U . . .
C76 C 0.6558(4) 0.5899(13) 0.7241(5) 0.0319(19) Uani 1 1 d . U . . .
H76 H 0.6404 0.5854 0.7503 0.038 Uiso 1 1 calc R . . . .
C77 C 0.6833(4) 0.6984(14) 0.7203(5) 0.035(2) Uani 1 1 d . U . . .
H77 H 0.6866 0.7669 0.7445 0.043 Uiso 1 1 calc R . . . .
C78 C 0.7058(4) 0.7071(13) 0.6811(5) 0.0316(19) Uani 1 1 d . U . . .
H78 H 0.7235 0.7814 0.6780 0.038 Uiso 1 1 calc R . . . .
C79 C 0.7012(4) 0.6039(13) 0.6473(5) 0.0302(19) Uani 1 1 d . U . . .
H79 H 0.7161 0.6084 0.6207 0.036 Uiso 1 1 calc R . . . .
C80 C 0.6760(4) 0.4958(13) 0.6508(5) 0.0290(17) Uani 1 1 d . U . . .
C1A C 0.5391(7) 0.7838(15) 0.6379(10) 0.0688(19) Uani 0.669(7) 1 d . U P A 1
C2A C 0.5159(6) 0.9007(19) 0.6372(11) 0.0685(19) Uani 0.669(7) 1 d G U P A 1
C3A C 0.5354(7) 1.0169(15) 0.6271(9) 0.068(2) Uani 0.669(7) 1 d G U P A 1
H3A H 0.5195 1.0968 0.6267 0.081 Uiso 0.669(7) 1 calc R . P A 1
C4A C 0.5781(7) 1.0163(16) 0.6177(8) 0.066(2) Uani 0.669(7) 1 d G U P A 1
H4A H 0.5914 1.0957 0.6108 0.080 Uiso 0.669(7) 1 calc R . P A 1
C5A C 0.6013(5) 0.899(2) 0.6184(9) 0.066(2) Uani 0.669(7) 1 d G U P A 1
H5A H 0.6305 0.8989 0.6119 0.080 Uiso 0.669(7) 1 calc R . P A 1
C6A C 0.5818(7) 0.7831(16) 0.6285(9) 0.068(2) Uani 0.669(7) 1 d G U P A 1
H6A H 0.5977 0.7032 0.6289 0.082 Uiso 0.669(7) 1 calc R . P A 1
Cl1A Cl 0.5188(3) 0.6383(7) 0.6533(3) 0.0701(16) Uani 0.669(7) 1 d . U P A 1
Cl2A Cl 0.4647(3) 0.9021(8) 0.6509(3) 0.0690(15) Uani 0.669(7) 1 d . U P A 1
C1G C 0.5253(13) 0.790(3) 0.638(2) 0.0691(19) Uani 0.331(7) 1 d . U P A 2
C2G C 0.5644(15) 0.737(3) 0.6290(19) 0.068(2) Uani 0.331(7) 1 d G U P A 2
H2G H 0.5675 0.6449 0.6270 0.082 Uiso 0.331(7) 1 calc R . P A 2
C3G C 0.5988(12) 0.818(4) 0.6223(18) 0.067(3) Uani 0.331(7) 1 d G U P A 2
H3G H 0.6255 0.7824 0.6159 0.080 Uiso 0.331(7) 1 calc R . P A 2
C4G C 0.5942(12) 0.953(4) 0.6252(18) 0.067(2) Uani 0.331(7) 1 d G U P A 2
H4G H 0.6177 1.0087 0.6206 0.081 Uiso 0.331(7) 1 calc R . P A 2
C5G C 0.5551(15) 1.006(3) 0.6346(19) 0.068(2) Uani 0.331(7) 1 d G U P A 2
H5G H 0.5520 1.0976 0.6365 0.081 Uiso 0.331(7) 1 calc R . P A 2
C6G C 0.5207(12) 0.924(4) 0.641(2) 0.0686(19) Uani 0.331(7) 1 d G U P A 2
Cl1G Cl 0.4875(6) 0.6875(16) 0.6474(6) 0.071(2) Uani 0.331(7) 1 d . U P A 2
Cl2G Cl 0.4749(6) 0.9906(17) 0.6580(6) 0.072(2) Uani 0.331(7) 1 d . U P A 2
Cl1E Cl 0.4732(13) 0.689(3) 0.3630(17) 0.072(2) Uani 0.179(11) 1 d . U P B 1
Cl2E Cl 0.5437(10) 0.675(3) 0.4827(16) 0.075(2) Uani 0.179(11) 1 d . U P B 1
C2E C 0.478(2) 0.668(9) 0.467(4) 0.072(2) Uani 0.179(11) 1 d . U P B 1
C3E C 0.460(3) 0.677(7) 0.509(3) 0.071(2) Uani 0.179(11) 1 d G U P B 1
H3E H 0.4798 0.6683 0.5429 0.085 Uiso 0.179(11) 1 calc R . P B 1
C4E C 0.414(3) 0.698(7) 0.503(3) 0.071(3) Uani 0.179(11) 1 d G U P B 1
H4E H 0.4019 0.7040 0.5313 0.085 Uiso 0.179(11) 1 calc R . P B 1
C5E C 0.386(2) 0.711(8) 0.454(4) 0.071(3) Uani 0.179(11) 1 d G U P B 1
H5E H 0.3543 0.7253 0.4489 0.085 Uiso 0.179(11) 1 calc R . P B 1
C6E C 0.404(3) 0.702(11) 0.412(3) 0.071(2) Uani 0.179(11) 1 d G U P B 1
H6E H 0.3845 0.7109 0.3782 0.085 Uiso 0.179(11) 1 calc R . P B 1
C1E C 0.450(3) 0.681(11) 0.419(3) 0.072(2) Uani 0.179(11) 1 d G U P B 1
Cl1H Cl 0.4523(3) 0.6833(6) 0.3496(3) 0.0737(16) Uani 0.821(11) 1 d . U P B 2
Cl2H Cl 0.5405(2) 0.6761(5) 0.4438(3) 0.0742(18) Uani 0.821(11) 1 d . U P B 2
C1H C 0.4495(7) 0.683(2) 0.4127(6) 0.072(2) Uani 0.821(11) 1 d . U P B 2
C2H C 0.4877(6) 0.6788(19) 0.4538(8) 0.072(2) Uani 0.821(11) 1 d G U P B 2
C3H C 0.4829(6) 0.6814(15) 0.5033(7) 0.071(2) Uani 0.821(11) 1 d G U P B 2
H3H H 0.5091 0.6785 0.5314 0.085 Uiso 0.821(11) 1 calc R . P B 2
C4H C 0.4399(7) 0.6884(16) 0.5118(6) 0.071(2) Uani 0.821(11) 1 d G U P B 2
H4H H 0.4367 0.6902 0.5456 0.085 Uiso 0.821(11) 1 calc R . P B 2
C5H C 0.4017(5) 0.6926(17) 0.4707(8) 0.071(2) Uani 0.821(11) 1 d G U P B 2
H5H H 0.3723 0.6974 0.4764 0.085 Uiso 0.821(11) 1 calc R . P B 2
C6H C 0.4065(6) 0.690(2) 0.4211(6) 0.070(2) Uani 0.821(11) 1 d G U P B 2
H6H H 0.3803 0.6929 0.3930 0.085 Uiso 0.821(11) 1 calc R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.3280 0.5430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 '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
C2D C1D C6D 120.0 . .
C2D C1D Cl1D 123.3(6) . .
C6D C1D Cl1D 116.7(6) . .
C1D C2D Cl2D 119.5(6) . .
C3D C2D C1D 120.0 . .
C3D C2D Cl2D 120.5(6) . .
C2D C3D H3D 120.0 . .
C2D C3D C4D 120.0 . .
C4D C3D H3D 120.0 . .
C3D C4D H4D 120.0 . .
C5D C4D C3D 120.0 . .
C5D C4D H4D 120.0 . .
C4D C5D H5D 120.0 . .
C4D C5D C6D 120.0 . .
C6D C5D H5D 120.0 . .
C1D C6D H6D 120.0 . .
C5D C6D C1D 120.0 . .
C5D C6D H6D 120.0 . .
C3B C2B Cl2B 120.6(7) . .
C3B C2B C1B 120.0 . .
C1B C2B Cl2B 119.4(7) . .
C2B C3B H3B 120.0 . .
C2B C3B C4B 120.0 . .
C4B C3B H3B 120.0 . .
C3B C4B H4B 120.0 . .
C3B C4B C5B 120.0 . .
C5B C4B H4B 120.0 . .
C4B C5B H5B 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B H5B 120.0 . .
C5B C6B H6B 120.0 . .
C5B C6B C1B 120.0 . .
C1B C6B H6B 120.0 . .
C2B C1B Cl1B 120.5(6) . .
C6B C1B Cl1B 119.4(6) . .
C6B C1B C2B 120.0 . .
C3C C2C Cl2C 121.1(7) . .
C3C C2C C1C 120.0 . .
C1C C2C Cl2C 118.9(7) . .
C2C C3C H3C 120.0 . .
C4C C3C C2C 120.0 . .
C4C C3C H3C 120.0 . .
C3C C4C H4C 120.0 . .
C3C C4C C5C 120.0 . .
C5C C4C H4C 120.0 . .
C4C C5C H5C 120.0 . .
C6C C5C C4C 120.0 . .
C6C C5C H5C 120.0 . .
C5C C6C H6C 120.0 . .
C5C C6C C1C 120.0 . .
C1C C6C H6C 120.0 . .
C2C C1C Cl1C 122.7(7) . .
C6C C1C Cl1C 117.1(7) . .
C6C C1C C2C 120.0 . .
C2 C1 C8 133.9(12) . .
C2 C1 C9 107.7(11) . .
C9 C1 C8 118.2(11) . .
C9 O1 C24 106.3(9) . .
C12 O2 C13 103.6(8) . .
C3 C2 C1 134.7(12) . .
C3 C2 C24 119.8(11) . .
C24 C2 C1 105.3(11) . .
C2 C3 C4 135.5(12) . .
C2 C3 C21 117.8(11) . .
C21 C3 C4 106.6(11) . .
C17 O3 C16 105.2(9) . .
C5 C4 C3 135.6(12) . .
C5 C4 C20 117.8(11) . .
C20 C4 C3 106.4(11) . .
C21 O4 C20 106.7(8) . .
C4 C5 C6 134.9(12) . .
C4 C5 C17 119.0(11) . .
C17 C5 C6 106.1(11) . .
C7 C6 C5 132.6(12) . .
C16 C6 C5 106.4(11) . .
C16 C6 C7 120.8(11) . .
C8 C7 C6 137.4(12) . .
C8 C7 C13 106.1(11) . .
C13 C7 C6 116.4(11) . .
C7 C8 C1 135.2(12) . .
C12 C8 C1 116.5(11) . .
C12 C8 C7 108.2(11) . .
O1 C9 C1 108.6(10) . .
C10 C9 C1 121.7(11) . .
C10 C9 O1 129.6(12) . .
C9 C10 C11 120.9(12) . .
C9 C10 C32 126.4(12) . .
C11 C10 C32 112.6(11) . .
C10 C11 C25 115.0(11) . .
C12 C11 C10 116.4(11) . .
C12 C11 C25 128.5(11) . .
C8 C12 O2 111.3(11) . .
C8 C12 C11 126.2(11) . .
C11 C12 O2 122.4(11) . .
C7 C13 O2 110.7(10) . .
C14 C13 O2 125.6(10) . .
C14 C13 C7 123.6(11) . .
C13 C14 C15 119.4(11) . .
C13 C14 C39 127.4(11) . .
C15 C14 C39 113.1(10) . .
C14 C15 C16 116.7(11) . .
C14 C15 C46 113.4(10) . .
C16 C15 C46 129.8(11) . .
O3 C16 C15 124.9(11) . .
C6 C16 O3 112.1(10) . .
C6 C16 C15 123.0(11) . .
O3 C17 C5 110.1(10) . .
O3 C17 C18 128.7(12) . .
C18 C17 C5 121.1(11) . .
C17 C18 C19 119.6(12) . .
C17 C18 C53 128.3(11) . .
C19 C18 C53 112.0(11) . .
C18 C19 C60 113.6(11) . .
C20 C19 C18 119.2(12) . .
C20 C19 C60 127.2(11) . .
O4 C20 C4 109.9(10) . .
C19 C20 C4 123.1(11) . .
C19 C20 O4 126.6(11) . .
O4 C21 C3 110.3(10) . .
C22 C21 C3 122.8(11) . .
C22 C21 O4 126.9(10) . .
C21 C22 C23 119.5(11) . .
C21 C22 C67 127.5(11) . .
C23 C22 C67 112.8(10) . .
C22 C23 C74 113.9(10) . .
C24 C23 C22 118.9(11) . .
C24 C23 C74 127.0(11) . .
C2 C24 O1 112.0(10) . .
C23 C24 O1 126.8(11) . .
C23 C24 C2 121.0(12) . .
C11 C25 H25 113.9 . .
C26 C25 C11 103.6(10) . .
C26 C25 H25 113.9 . .
C26 C25 C38 105.9(11) . .
C38 C25 C11 104.5(10) . .
C38 C25 H25 113.9 . .
C27 C26 C25 124.5(12) . .
C31 C26 C25 116.3(12) . .
C31 C26 C27 119.1(13) . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.9(13) . .
C28 C27 H27 120.1 . .
C27 C28 H28 120.1 . .
C27 C28 C29 119.8(13) . .
C29 C28 H28 120.1 . .
C28 C29 H29 119.0 . .
C28 C29 C30 122.0(14) . .
C30 C29 H29 119.0 . .
C29 C30 H30 120.7 . .
C31 C30 C29 118.7(14) . .
C31 C30 H30 120.7 . .
C26 C31 C32 112.8(12) . .
C30 C31 C26 120.4(13) . .
C30 C31 C32 126.8(13) . .
C10 C32 H32 114.0 . .
C10 C32 C33 103.6(10) . .
C31 C32 C10 106.0(11) . .
C31 C32 H32 114.0 . .
C31 C32 C33 104.3(11) . .
C33 C32 H32 114.0 . .
C34 C33 C32 126.6(12) . .
C34 C33 C38 118.5(13) . .
C38 C33 C32 114.6(12) . .
C33 C34 H34 119.8 . .
C35 C34 C33 120.4(13) . .
C35 C34 H34 119.8 . .
C34 C35 H35 120.6 . .
C34 C35 C36 118.8(13) . .
C36 C35 H35 120.6 . .
C35 C36 H36 119.4 . .
C37 C36 C35 121.2(14) . .
C37 C36 H36 119.4 . .
C36 C37 H37 119.8 . .
C38 C37 C36 120.5(14) . .
C38 C37 H37 119.8 . .
C33 C38 C25 112.4(12) . .
C37 C38 C25 127.1(12) . .
C37 C38 C33 120.5(13) . .
C14 C39 H39 113.7 . .
C14 C39 C40 105.5(10) . .
C14 C39 C52 104.2(9) . .
C40 C39 H39 113.7 . .
C52 C39 H39 113.7 . .
C52 C39 C40 105.1(10) . .
C41 C40 C39 125.8(12) . .
C41 C40 C45 120.5(13) . .
C45 C40 C39 113.6(11) . .
C40 C41 H41 120.0 . .
C42 C41 C40 119.9(13) . .
C42 C41 H41 120.0 . .
C41 C42 H42 118.9 . .
C41 C42 C43 122.1(14) . .
C43 C42 H42 118.9 . .
C42 C43 H43 121.0 . .
C42 C43 C44 118.1(13) . .
C44 C43 H43 121.0 . .
C43 C44 H44 120.3 . .
C45 C44 C43 119.4(13) . .
C45 C44 H44 120.3 . .
C40 C45 C44 120.0(12) . .
C40 C45 C46 113.5(11) . .
C44 C45 C46 126.4(12) . .
C15 C46 H46 113.6 . .
C45 C46 C15 104.6(10) . .
C45 C46 H46 113.6 . .
C47 C46 C15 106.3(10) . .
C47 C46 C45 104.4(10) . .
C47 C46 H46 113.6 . .
C48 C47 C46 125.9(12) . .
C52 C47 C46 114.1(11) . .
C52 C47 C48 120.0(12) . .
C47 C48 H48 120.0 . .
C49 C48 C47 120.0(13) . .
C49 C48 H48 120.0 . .
C48 C49 H49 119.2 . .
C48 C49 C50 121.6(13) . .
C50 C49 H49 119.2 . .
C49 C50 H50 120.1 . .
C49 C50 C51 119.8(12) . .
C51 C50 H50 120.1 . .
C50 C51 H51 121.3 . .
C52 C51 C50 117.4(12) . .
C52 C51 H51 121.3 . .
C47 C52 C39 113.9(11) . .
C47 C52 C51 121.1(12) . .
C51 C52 C39 124.9(11) . .
C18 C53 H53 111.9 . .
C18 C53 C54 106.7(11) . .
C54 C53 H53 111.9 . .
C66 C53 C18 105.9(11) . .
C66 C53 H53 111.9 . .
C66 C53 C54 108.1(10) . .
C55 C54 C53 128.0(12) . .
C55 C54 C59 119.7(13) . .
C59 C54 C53 112.3(12) . .
C54 C55 H55 119.5 . .
C54 C55 C56 121.0(13) . .
C56 C55 H55 119.5 . .
C55 C56 H56 119.7 . .
C55 C56 C57 120.5(13) . .
C57 C56 H56 119.7 . .
C56 C57 H57 121.2 . .
C58 C57 C56 117.6(13) . .
C58 C57 H57 121.2 . .
C57 C58 H58 119.9 . .
C59 C58 C57 120.2(13) . .
C59 C58 H58 119.9 . .
C54 C59 C60 113.1(12) . .
C58 C59 C54 121.0(13) . .
C58 C59 C60 125.9(12) . .
C19 C60 H60 113.5 . .
C19 C60 C61 103.3(10) . .
C59 C60 C19 105.9(10) . .
C59 C60 H60 113.5 . .
C59 C60 C61 106.3(11) . .
C61 C60 H60 113.5 . .
C62 C61 C60 126.0(12) . .
C62 C61 C66 118.8(13) . .
C66 C61 C60 115.1(12) . .
C61 C62 H62 119.6 . .
C61 C62 C63 120.8(13) . .
C63 C62 H62 119.6 . .
C62 C63 H63 121.7 . .
C64 C63 C62 116.6(15) . .
C64 C63 H63 121.7 . .
C63 C64 H64 118.4 . .
C65 C64 C63 123.2(15) . .
C65 C64 H64 118.4 . .
C64 C65 H65 119.9 . .
C66 C65 C64 120.2(13) . .
C66 C65 H65 119.9 . .
C61 C66 C53 110.3(12) . .
C65 C66 C53 129.7(12) . .
C65 C66 C61 120.0(13) . .
C22 C67 H67 112.7 . .
C22 C67 C68 104.9(9) . .
C68 C67 H67 112.7 . .
C80 C67 C22 106.9(10) . .
C80 C67 H67 112.7 . .
C80 C67 C68 106.4(10) . .
C69 C68 C67 127.0(11) . .
C69 C68 C73 121.0(12) . .
C73 C68 C67 111.8(10) . .
C68 C69 H69 119.9 . .
C70 C69 C68 120.3(12) . .
C70 C69 H69 119.9 . .
C69 C70 H70 120.2 . .
C69 C70 C71 119.5(11) . .
C71 C70 H70 120.2 . .
C70 C71 H71 120.0 . .
C72 C71 C70 120.0(12) . .
C72 C71 H71 120.0 . .
C71 C72 H72 120.4 . .
C73 C72 C71 119.2(11) . .
C73 C72 H72 120.4 . .
C68 C73 C74 114.3(10) . .
C72 C73 C68 119.9(11) . .
C72 C73 C74 125.7(11) . .
C23 C74 C73 104.1(10) . .
C23 C74 H74 113.8 . .
C73 C74 H74 113.8 . .
C75 C74 C23 105.1(10) . .
C75 C74 C73 105.2(9) . .
C75 C74 H74 113.8 . .
C76 C75 C74 126.3(11) . .
C76 C75 C80 121.0(12) . .
C80 C75 C74 112.6(11) . .
C75 C76 H76 120.8 . .
C75 C76 C77 118.4(12) . .
C77 C76 H76 120.8 . .
C76 C77 H77 119.4 . .
C76 C77 C78 121.3(13) . .
C78 C77 H77 119.4 . .
C77 C78 H78 121.1 . .
C79 C78 C77 117.8(12) . .
C79 C78 H78 121.1 . .
C78 C79 H79 118.8 . .
C80 C79 C78 122.5(12) . .
C80 C79 H79 118.8 . .
C75 C80 C67 114.2(11) . .
C79 C80 C67 126.8(12) . .
C79 C80 C75 119.0(12) . .
C2A C1A C6A 120.0 . .
C2A C1A Cl1A 122.7(13) . .
C6A C1A Cl1A 117.2(13) . .
C1A C2A C3A 120.0 . .
C1A C2A Cl2A 120.0(12) . .
C3A C2A Cl2A 120.0(12) . .
C2A C3A H3A 120.0 . .
C4A C3A C2A 120.0 . .
C4A C3A H3A 120.0 . .
C3A C4A H4A 120.0 . .
C3A C4A C5A 120.0 . .
C5A C4A H4A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A C4A 120.0 . .
C6A C5A H5A 120.0 . .
C1A C6A H6A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A H6A 120.0 . .
C2G C1G C6G 120.0 . .
C2G C1G Cl1G 117(3) . .
C6G C1G Cl1G 123(3) . .
C1G C2G H2G 120.0 . .
C3G C2G C1G 120.0 . .
C3G C2G H2G 120.0 . .
C2G C3G H3G 120.0 . .
C2G C3G C4G 120.0 . .
C4G C3G H3G 120.0 . .
C3G C4G H4G 120.0 . .
C5G C4G C3G 120.0 . .
C5G C4G H4G 120.0 . .
C4G C5G H5G 120.0 . .
C4G C5G C6G 120.0 . .
C6G C5G H5G 120.0 . .
C1G C6G Cl2G 121(2) . .
C5G C6G C1G 120.0 . .
C5G C6G Cl2G 119(2) . .
C3E C2E Cl2E 115(6) . .
C3E C2E C1E 120.0 . .
C1E C2E Cl2E 124(6) . .
C2E C3E H3E 120.0 . .
C2E C3E C4E 120.0 . .
C4E C3E H3E 120.0 . .
C3E C4E H4E 120.0 . .
C5E C4E C3E 120.0 . .
C5E C4E H4E 120.0 . .
C4E C5E H5E 120.0 . .
C4E C5E C6E 120.0 . .
C6E C5E H5E 120.0 . .
C5E C6E H6E 120.0 . .
C1E C6E C5E 120.0 . .
C1E C6E H6E 120.0 . .
C2E C1E Cl1E 121(6) . .
C6E C1E Cl1E 118(6) . .
C6E C1E C2E 120.0 . .
C2H C1H Cl1H 123.2(13) . .
C2H C1H C6H 120.0 . .
C6H C1H Cl1H 116.8(13) . .
C1H C2H Cl2H 120.3(13) . .
C1H C2H C3H 120.0 . .
C3H C2H Cl2H 119.6(13) . .
C2H C3H H3H 120.0 . .
C4H C3H C2H 120.0 . .
C4H C3H H3H 120.0 . .
C3H C4H H4H 120.0 . .
C3H C4H C5H 120.0 . .
C5H C4H H4H 120.0 . .
C4H C5H H5H 120.0 . .
C6H C5H C4H 120.0 . .
C6H C5H H5H 120.0 . .
C1H C6H H6H 120.0 . .
C5H C6H C1H 120.0 . .
C5H C6H H6H 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1D C2D 1.3900 .
C1D C6D 1.3900 .
C1D Cl1D 1.721(8) .
C2D C3D 1.3900 .
C2D Cl2D 1.710(8) .
C3D H3D 0.9500 .
C3D C4D 1.3900 .
C4D H4D 0.9500 .
C4D C5D 1.3900 .
C5D H5D 0.9500 .
C5D C6D 1.3900 .
C6D H6D 0.9500 .
Cl1B C1B 1.729(10) .
Cl2B C2B 1.743(9) .
C2B C3B 1.3900 .
C2B C1B 1.3900 .
C3B H3B 0.9500 .
C3B C4B 1.3900 .
C4B H4B 0.9500 .
C4B C5B 1.3900 .
C5B H5B 0.9500 .
C5B C6B 1.3900 .
C6B H6B 0.9500 .
C6B C1B 1.3900 .
Cl1C C1C 1.720(10) .
Cl2C C2C 1.751(9) .
C2C C3C 1.3900 .
C2C C1C 1.3900 .
C3C H3C 0.9500 .
C3C C4C 1.3900 .
C4C H4C 0.9500 .
C4C C5C 1.3900 .
C5C H5C 0.9500 .
C5C C6C 1.3900 .
C6C H6C 0.9500 .
C6C C1C 1.3900 .
C1 C2 1.416(17) .
C1 C8 1.446(17) .
C1 C9 1.441(19) .
O1 C9 1.385(14) .
O1 C24 1.393(15) .
O2 C12 1.406(15) .
O2 C13 1.402(15) .
C2 C3 1.382(17) .
C2 C24 1.397(18) .
C3 C4 1.441(17) .
C3 C21 1.409(16) .
O3 C16 1.411(14) .
O3 C17 1.375(15) .
C4 C5 1.403(16) .
C4 C20 1.412(17) .
O4 C20 1.405(15) .
O4 C21 1.390(14) .
C5 C6 1.436(16) .
C5 C17 1.419(18) .
C6 C7 1.406(17) .
C6 C16 1.351(18) .
C7 C8 1.387(16) .
C7 C13 1.409(17) .
C8 C12 1.367(17) .
C9 C10 1.357(18) .
C10 C11 1.417(18) .
C10 C32 1.541(18) .
C11 C12 1.398(17) .
C11 C25 1.518(17) .
C13 C14 1.368(18) .
C14 C15 1.414(17) .
C14 C39 1.524(16) .
C15 C16 1.420(16) .
C15 C46 1.522(17) .
C17 C18 1.385(18) .
C18 C19 1.401(17) .
C18 C53 1.520(19) .
C19 C20 1.360(19) .
C19 C60 1.529(17) .
C21 C22 1.345(18) .
C22 C23 1.402(17) .
C22 C67 1.529(16) .
C23 C24 1.387(17) .
C23 C74 1.548(17) .
C25 H25 1.0000 .
C25 C26 1.502(19) .
C25 C38 1.517(19) .
C26 C27 1.431(18) .
C26 C31 1.41(2) .
C27 H27 0.9500 .
C27 C28 1.36(2) .
C28 H28 0.9500 .
C28 C29 1.38(2) .
C29 H29 0.9500 .
C29 C30 1.40(2) .
C30 H30 0.9500 .
C30 C31 1.38(2) .
C31 C32 1.49(2) .
C32 H32 1.0000 .
C32 C33 1.56(2) .
C33 C34 1.40(2) .
C33 C38 1.425(19) .
C34 H34 0.9500 .
C34 C35 1.39(2) .
C35 H35 0.9500 .
C35 C36 1.41(2) .
C36 H36 0.9500 .
C36 C37 1.37(2) .
C37 H37 0.9500 .
C37 C38 1.36(2) .
C39 H39 1.0000 .
C39 C40 1.531(18) .
C39 C52 1.522(17) .
C40 C41 1.374(19) .
C40 C45 1.393(19) .
C41 H41 0.9500 .
C41 C42 1.36(2) .
C42 H42 0.9500 .
C42 C43 1.41(2) .
C43 H43 0.9500 .
C43 C44 1.40(2) .
C44 H44 0.9500 .
C44 C45 1.403(19) .
C45 C46 1.531(18) .
C46 H46 1.0000 .
C46 C47 1.510(17) .
C47 C48 1.405(19) .
C47 C52 1.383(18) .
C48 H48 0.9500 .
C48 C49 1.350(19) .
C49 H49 0.9500 .
C49 C50 1.39(2) .
C50 H50 0.9500 .
C50 C51 1.426(19) .
C51 H51 0.9500 .
C51 C52 1.409(18) .
C53 H53 1.0000 .
C53 C54 1.54(2) .
C53 C66 1.51(2) .
C54 C55 1.35(2) .
C54 C59 1.401(19) .
C55 H55 0.9500 .
C55 C56 1.37(2) .
C56 H56 0.9500 .
C56 C57 1.42(2) .
C57 H57 0.9500 .
C57 C58 1.41(2) .
C58 H58 0.9500 .
C58 C59 1.35(2) .
C59 C60 1.526(19) .
C60 H60 1.0000 .
C60 C61 1.53(2) .
C61 C62 1.39(2) .
C61 C66 1.413(19) .
C62 H62 0.9500 .
C62 C63 1.40(2) .
C63 H63 0.9500 .
C63 C64 1.39(2) .
C64 H64 0.9500 .
C64 C65 1.35(2) .
C65 H65 0.9500 .
C65 C66 1.35(2) .
C67 H67 1.0000 .
C67 C68 1.559(17) .
C67 C80 1.500(18) .
C68 C69 1.366(17) .
C68 C73 1.397(18) .
C69 H69 0.9500 .
C69 C70 1.361(19) .
C70 H70 0.9500 .
C70 C71 1.406(19) .
C71 H71 0.9500 .
C71 C72 1.405(17) .
C72 H72 0.9500 .
C72 C73 1.360(18) .
C73 C74 1.566(17) .
C74 H74 1.0000 .
C74 C75 1.533(18) .
C75 C76 1.376(19) .
C75 C80 1.417(19) .
C76 H76 0.9500 .
C76 C77 1.412(19) .
C77 H77 0.9500 .
C77 C78 1.41(2) .
C78 H78 0.9500 .
C78 C79 1.384(19) .
C79 H79 0.9500 .
C79 C80 1.365(18) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C1A Cl1A 1.708(15) .
C2A C3A 1.3900 .
C2A Cl2A 1.694(16) .
C3A H3A 0.9500 .
C3A C4A 1.3900 .
C4A H4A 0.9500 .
C4A C5A 1.3900 .
C5A H5A 0.9500 .
C5A C6A 1.3900 .
C6A H6A 0.9500 .
C1G C2G 1.3900 .
C1G C6G 1.3900 .
C1G Cl1G 1.62(3) .
C2G H2G 0.9500 .
C2G C3G 1.3900 .
C3G H3G 0.9500 .
C3G C4G 1.3900 .
C4G H4G 0.9500 .
C4G C5G 1.3900 .
C5G H5G 0.9500 .
C5G C6G 1.3900 .
C6G Cl2G 1.72(3) .
Cl1E C1E 1.82(8) .
Cl2E C2E 1.93(8) .
C2E C3E 1.3900 .
C2E C1E 1.3900 .
C3E H3E 0.9500 .
C3E C4E 1.3900 .
C4E H4E 0.9500 .
C4E C5E 1.3900 .
C5E H5E 0.9500 .
C5E C6E 1.3900 .
C6E H6E 0.9500 .
C6E C1E 1.3900 .
Cl1H C1H 1.737(17) .
Cl2H C2H 1.698(16) .
C1H C2H 1.3900 .
C1H C6H 1.3900 .
C2H C3H 1.3900 .
C3H H3H 0.9500 .
C3H C4H 1.3900 .
C4H H4H 0.9500 .
C4H C5H 1.3900 .
C5H H5H 0.9500 .
C5H C6H 1.3900 .
C6H H6H 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3E H3E Cl1A 0.95 2.94 3.87(7) 166.2 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.529(3)
2 0.471(3)

_cod_database_fobs_code 4135637
