#------------------------------------------------------------------------------
#$Date: 2019-02-14 00:04:47 +0100 (Thu 14 de Feb de 2019) $
#$Revision: 213627 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/29/7122980.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_7122980
loop_
_publ_author_name
'Yang, Yu-Dong'
'Gong, Han-Yuan'
_publ_section_title
;
 Heating Activated Isomeric All-hydrocarbon Molecular Receptors for
 Fullerene Separation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09911A
_journal_year                    2019
_chemical_formula_sum            'C148 H78 Cl28'
_chemical_formula_weight         2848.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c'
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-01-30 deposited with the CCDC.    2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            2
_cell_length_a                   23.643(5)
_cell_length_b                   23.643(5)
_cell_length_c                   12.250(2)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.259
_cell_measurement_theta_min      1.723
_cell_volume                     6848(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            12864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.259
_diffrn_reflns_theta_min         1.723
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71188
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       prism
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     780
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1851
_refine_ls_R_factor_gt           0.1343
_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)+(0.0300P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2753
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1206
_reflns_number_total             3392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09911a9.cif
_cod_data_source_block           i
_cod_original_cell_volume        6847(3)
_cod_database_code               7122980
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-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
C1 C 0.4196(2) 0.3236(2) 0.2748(4) 0.1030(17) Uani 1 1 d . . . . .
H1A H 0.4016 0.3166 0.3409 0.124 Uiso 1 1 calc R U . . .
C2 C 0.4120(2) 0.3758(2) 0.2255(5) 0.1077(18) Uani 1 1 d . . . . .
C3 C 0.4383(3) 0.3898(3) 0.1225(6) 0.119(2) Uani 1 1 d . . . . .
C4 C 0.4708(3) 0.3489(3) 0.0842(5) 0.144(3) Uani 1 1 d . . . . .
H4A H 0.4909 0.3584 0.0217 0.172 Uiso 1 1 calc R U . . .
C5 C 0.4806(2) 0.2912(3) 0.1233(5) 0.1159(19) Uani 1 1 d . . . . .
C6 C 0.4539(2) 0.2805(3) 0.2288(5) 0.115(2) Uani 1 1 d . . . . .
C7 C 0.4344(3) 0.4407(2) 0.0667(5) 0.137(2) Uani 1 1 d . . . . .
H7A H 0.4093 0.4657 0.1051 0.205 Uiso 1 1 calc R U . . .
H7B H 0.4712 0.4578 0.0619 0.205 Uiso 1 1 calc R U . . .
H7C H 0.4200 0.4340 -0.0054 0.205 Uiso 1 1 calc R U . . .
C8 C 0.5155(3) 0.2461(3) 0.0679(5) 0.149(3) Uani 1 1 d . . . . .
H8A H 0.5297 0.2603 -0.0002 0.224 Uiso 1 1 calc R U . . .
H8B H 0.5466 0.2357 0.1141 0.224 Uiso 1 1 calc R U . . .
H8C H 0.4923 0.2134 0.0545 0.224 Uiso 1 1 calc R U . . .
C1A C 0.3734(12) 0.2517(13) 0.9846(18) 0.156(7) Uani 0.0625 1 d D . P A 1
C2A C 0.4112(12) 0.2551(14) 0.8899(17) 0.156(7) Uani 0.0625 1 d D . P B 1
C3A C 0.4163(13) 0.1999(14) 0.8434(17) 0.156(7) Uani 0.0625 1 d D . P C 1
C4A C 0.3829(13) 0.1605(13) 0.9093(17) 0.156(7) Uani 0.0625 1 d D . P D 1
C5A C 0.3569(12) 0.1931(13) 0.9942(18) 0.156(7) Uani 0.0625 1 d D . P E 1
C6A C 0.2987(12) 0.1814(12) 1.0217(19) 0.156(7) Uani 0.0625 1 d D . P F 1
C7A C 0.2683(13) 0.1392(13) 0.9692(17) 0.156(7) Uani 0.0625 1 d D . P G 1
C8A C 0.2943(14) 0.1073(13) 0.8816(16) 0.156(7) Uani 0.0625 1 d D . P H 1
C9A C 0.3505(14) 0.1187(13) 0.8525(16) 0.156(7) Uani 0.0625 1 d D . P I 1
C10A C 0.3516(14) 0.1112(13) 0.7425(15) 0.156(7) Uani 0.0625 1 d D . P J 1
C11A C 0.3873(13) 0.1493(14) 0.6745(16) 0.156(7) Uani 0.0625 1 d D . P K 1
C12A C 0.4170(13) 0.1922(14) 0.7277(17) 0.156(7) Uani 0.0625 1 d D . P L 1
C13A C 0.4115(14) 0.2452(14) 0.6602(17) 0.156(7) Uani 0.0625 1 d D . P M 1
C14A C 0.4096(13) 0.2966(14) 0.7061(17) 0.156(7) Uani 0.0625 1 d D . P N 1
C15A C 0.4108(12) 0.3043(14) 0.8261(18) 0.156(7) Uani 0.0625 1 d D . P O 1
C16A C 0.3721(13) 0.3503(14) 0.8509(18) 0.156(7) Uani 0.0625 1 d D . P P 1
C17A C 0.3361(13) 0.3466(13) 0.9424(18) 0.156(7) Uani 0.0625 1 d D . P Q 1
C18A C 0.3384(12) 0.2961(13) 1.0098(18) 0.156(7) Uani 0.0625 1 d D . P R 1
C19A C 0.2771(11) 0.2829(12) 1.034(2) 0.156(7) Uani 0.0625 1 d D . P S 1
C20A C 0.2619(11) 0.2275(12) 1.047(2) 0.156(7) Uani 0.0625 1 d D . P T 1
C21A C 0.2799(13) 0.3678(13) 0.9382(18) 0.156(7) Uani 0.0625 1 d D . P U 1
C22A C 0.2442(12) 0.3255(13) 1.000(2) 0.156(7) Uani 0.0625 1 d D . P V 1
C23A C 0.2558(13) 0.3886(15) 0.8394(18) 0.156(7) Uani 0.0625 1 d D . P W 1
C24A C 0.2941(14) 0.3951(15) 0.7447(17) 0.156(7) Uani 0.0625 1 d D . P X 1
C25A C 0.3506(14) 0.3730(14) 0.7512(18) 0.156(7) Uani 0.0625 1 d D . P Y 1
C26A C 0.2678(14) 0.3960(13) 0.6388(17) 0.156(7) Uani 0.0625 1 d D . P Z 1
C27A C 0.2933(13) 0.3643(12) 0.5513(18) 0.156(7) Uani 0.0625 1 d D . P A 1
C28A C 0.3442(13) 0.3330(13) 0.5666(19) 0.156(7) Uani 0.0625 1 d D . P B 1
C29A C 0.3760(13) 0.3417(14) 0.6625(18) 0.156(7) Uani 0.0625 1 d D . P C 1
C30A C 0.3487(13) 0.2766(12) 0.516(2) 0.156(7) Uani 0.0625 1 d D . P D 1
C31A C 0.3860(13) 0.2306(13) 0.5698(18) 0.156(7) Uani 0.0625 1 d D . P E 1
C32A C 0.3038(13) 0.2532(12) 0.462(2) 0.156(7) Uani 0.0625 1 d D . P F 1
C33A C 0.2856(13) 0.1896(12) 0.4702(19) 0.156(7) Uani 0.0625 1 d D . P G 1
C34A C 0.3166(14) 0.1523(12) 0.5340(17) 0.156(7) Uani 0.0625 1 d D . P H 1
C35A C 0.2288(13) 0.1952(12) 0.4577(19) 0.156(7) Uani 0.0625 1 d D . P I 1
C36A C 0.2518(12) 0.2858(12) 0.446(2) 0.156(7) Uani 0.0625 1 d D . P J 1
C37A C 0.2031(13) 0.2489(12) 0.444(2) 0.156(7) Uani 0.0625 1 d D . P K 1
C38A C 0.1569(13) 0.2705(13) 0.484(2) 0.156(7) Uani 0.0625 1 d D . P L 1
C39A C 0.1522(13) 0.3235(14) 0.5269(19) 0.156(7) Uani 0.0625 1 d D . P M 1
C40A C 0.1943(13) 0.3607(13) 0.5296(18) 0.156(7) Uani 0.0625 1 d D . P N 1
C41A C 0.1178(13) 0.2295(14) 0.5508(19) 0.156(7) Uani 0.0625 1 d D . P O 1
C42A C 0.0964(13) 0.2622(15) 0.6311(19) 0.156(7) Uani 0.0625 1 d D . P P 1
C43A C 0.1102(13) 0.3209(15) 0.6242(19) 0.156(7) Uani 0.0625 1 d D . P Q 1
C44A C 0.0871(12) 0.2383(16) 0.7420(19) 0.156(7) Uani 0.0625 1 d D . P R 1
C45A C 0.0983(12) 0.2717(16) 0.8319(19) 0.156(7) Uani 0.0625 1 d D . P S 1
C46A C 0.1163(12) 0.3300(15) 0.8268(19) 0.156(7) Uani 0.0625 1 d D . P T 1
C47A C 0.1237(13) 0.3537(15) 0.7137(18) 0.156(7) Uani 0.0625 1 d D . P U 1
C48A C 0.1713(14) 0.3910(14) 0.7177(18) 0.156(7) Uani 0.0625 1 d D . P V 1
C49A C 0.2079(14) 0.3971(13) 0.6256(17) 0.156(7) Uani 0.0625 1 d D . P W 1
C50A C 0.1604(13) 0.3506(14) 0.891(2) 0.156(7) Uani 0.0625 1 d D . P X 1
C51A C 0.1964(13) 0.3899(14) 0.8257(18) 0.156(7) Uani 0.0625 1 d D . P Y 1
C52A C 0.1886(12) 0.3164(14) 0.971(2) 0.156(7) Uani 0.0625 1 d D . P Z 1
C53A C 0.1692(12) 0.2563(14) 0.979(2) 0.156(7) Uani 0.0625 1 d D . P A 1
C54A C 0.1276(12) 0.2353(15) 0.914(2) 0.156(7) Uani 0.0625 1 d D . P B 1
C55A C 0.1298(12) 0.1779(15) 0.8690(18) 0.156(7) Uani 0.0625 1 d D . P C 1
C56A C 0.1767(13) 0.1394(14) 0.8839(17) 0.156(7) Uani 0.0625 1 d D . P D 1
C57A C 0.2123(13) 0.1573(13) 0.9731(18) 0.156(7) Uani 0.0625 1 d D . P E 1
C58A C 0.2085(12) 0.2111(13) 1.010(2) 0.156(7) Uani 0.0625 1 d D . P F 1
C59A C 0.2056(14) 0.1053(14) 0.7959(16) 0.156(7) Uani 0.0625 1 d D . P G 1
C60A C 0.2608(14) 0.0932(14) 0.7914(15) 0.156(7) Uani 0.0625 1 d D . P H 1
C61A C 0.2966(15) 0.0959(14) 0.7083(15) 0.156(7) Uani 0.0625 1 d D . P I 1
C62A C 0.2794(14) 0.1115(13) 0.6024(16) 0.156(7) Uani 0.0625 1 d D . P J 1
C63A C 0.2216(14) 0.1170(13) 0.5879(16) 0.156(7) Uani 0.0625 1 d D . P K 1
C64A C 0.1821(14) 0.1121(14) 0.7014(16) 0.156(7) Uani 0.0625 1 d D . P L 1
C65A C 0.1352(14) 0.1501(15) 0.6790(17) 0.156(7) Uani 0.0625 1 d D . P M 1
C66A C 0.1102(13) 0.1808(16) 0.7554(18) 0.156(7) Uani 0.0625 1 d D . P N 1
C67A C 0.1415(13) 0.1744(14) 0.5619(18) 0.156(7) Uani 0.0625 1 d D . P O 1
C68A C 0.1910(14) 0.1548(13) 0.5284(19) 0.156(7) Uani 0.0625 1 d D . P P 1
C69A C 0.2472(13) 0.3399(12) 0.489(2) 0.156(7) Uani 0.0625 1 d D . P Q 1
C70A C 0.3649(13) 0.1734(13) 0.5726(18) 0.156(7) Uani 0.0625 1 d D . P R 1
C1B C 0.2765(11) 0.2835(10) 1.068(2) 0.116(4) Uani 0.0625 1 d D . P S 2
C2B C 0.3353(11) 0.2762(10) 1.032(2) 0.116(4) Uani 0.0625 1 d D . P T 2
C3B C 0.3463(11) 0.2171(10) 1.020(2) 0.116(4) Uani 0.0625 1 d D . P U 2
C4B C 0.2946(11) 0.1865(10) 1.050(2) 0.116(4) Uani 0.0625 1 d D . P V 2
C5B C 0.2530(11) 0.2279(10) 1.078(2) 0.116(4) Uani 0.0625 1 d D . P W 2
C6B C 0.1956(11) 0.2189(9) 1.043(2) 0.116(4) Uani 0.0625 1 d D . P X 2
C7B C 0.1799(11) 0.1707(10) 0.9853(19) 0.116(4) Uani 0.0625 1 d D . P Y 2
C8B C 0.2228(10) 0.1297(10) 0.9538(19) 0.116(4) Uani 0.0625 1 d D . P Z 2
C9B C 0.2792(10) 0.1386(10) 0.985(2) 0.116(4) Uani 0.0625 1 d D . P A 2
C10B C 0.3111(10) 0.1183(10) 0.901(2) 0.116(4) Uani 0.0625 1 d D . P B 2
C11B C 0.3648(11) 0.1475(10) 0.872(2) 0.116(4) Uani 0.0625 1 d D . P C 2
C12B C 0.3792(11) 0.1959(9) 0.931(2) 0.116(4) Uani 0.0625 1 d D . P D 2
C13B C 0.4001(13) 0.2394(9) 0.851(2) 0.116(4) Uani 0.0625 1 d D . P E 2
C14B C 0.3908(12) 0.2948(9) 0.868(2) 0.116(4) Uani 0.0625 1 d D . P F 2
C15B C 0.3592(11) 0.3167(9) 0.963(2) 0.116(4) Uani 0.0625 1 d D . P G 2
C16B C 0.3256(11) 0.3642(10) 0.924(2) 0.116(4) Uani 0.0625 1 d D . P H 2
C17B C 0.2690(11) 0.3702(10) 0.959(2) 0.116(4) Uani 0.0625 1 d D . P I 2
C18B C 0.2456(11) 0.3293(10) 1.034(2) 0.116(4) Uani 0.0625 1 d D . P J 2
C19B C 0.1858(11) 0.3198(10) 0.994(2) 0.116(4) Uani 0.0625 1 d D . P K 2
C20B C 0.1634(11) 0.2667(9) 1.0078(19) 0.116(4) Uani 0.0625 1 d D . P L 2
C21B C 0.2261(11) 0.3898(10) 0.8870(19) 0.116(4) Uani 0.0625 1 d D . P M 2
C22B C 0.1732(11) 0.3572(10) 0.9153(19) 0.116(4) Uani 0.0625 1 d D . P N 2
C23B C 0.2370(10) 0.3988(13) 0.7741(19) 0.116(4) Uani 0.0625 1 d D . P O 2
C24B C 0.2967(11) 0.3946(12) 0.737(2) 0.116(4) Uani 0.0625 1 d D . P P 2
C25B C 0.3388(12) 0.3744(11) 0.812(2) 0.116(4) Uani 0.0625 1 d D . P Q 2
C26B C 0.3058(11) 0.3832(10) 0.623(2) 0.116(4) Uani 0.0625 1 d D . P R 2
C27B C 0.3479(12) 0.3420(9) 0.592(2) 0.116(4) Uani 0.0625 1 d D . P S 2
C28B C 0.3819(12) 0.3136(9) 0.671(2) 0.116(4) Uani 0.0625 1 d D . P T 2
C29B C 0.3807(12) 0.3332(9) 0.780(2) 0.116(4) Uani 0.0625 1 d D . P U 2
C30B C 0.3930(12) 0.2527(9) 0.656(2) 0.116(4) Uani 0.0625 1 d D . P V 2
C31B C 0.4038(12) 0.2143(9) 0.756(2) 0.116(4) Uani 0.0625 1 d D . P W 2
C32B C 0.3693(12) 0.2229(9) 0.572(2) 0.116(4) Uani 0.0625 1 d D . P X 2
C33B C 0.3448(12) 0.1612(9) 0.581(2) 0.116(4) Uani 0.0625 1 d D . P Y 2
C34B C 0.3469(11) 0.1332(10) 0.681(2) 0.116(4) Uani 0.0625 1 d D . P Z 2
C35B C 0.3019(11) 0.1644(9) 0.507(2) 0.116(4) Uani 0.0625 1 d D . P A 2
C36B C 0.3347(12) 0.2524(9) 0.490(2) 0.116(4) Uani 0.0625 1 d D . P B 2
C37B C 0.2903(12) 0.2156(9) 0.451(2) 0.116(4) Uani 0.0625 1 d D . P C 2
C38B C 0.2433(12) 0.2408(9) 0.425(2) 0.116(4) Uani 0.0625 1 d D . P D 2
C39B C 0.2333(12) 0.2968(9) 0.439(2) 0.116(4) Uani 0.0625 1 d D . P E 2
C40B C 0.2716(12) 0.3338(9) 0.471(2) 0.116(4) Uani 0.0625 1 d D . P F 2
C41B C 0.1869(12) 0.2086(9) 0.4524(19) 0.116(4) Uani 0.0625 1 d D . P G 2
C42B C 0.1496(12) 0.2494(9) 0.4807(19) 0.116(4) Uani 0.0625 1 d D . P H 2
C43B C 0.1704(12) 0.3059(9) 0.4695(19) 0.116(4) Uani 0.0625 1 d D . P I 2
C44B C 0.1079(12) 0.2393(9) 0.5693(18) 0.116(4) Uani 0.0625 1 d D . P J 2
C45B C 0.0957(12) 0.2825(9) 0.6413(18) 0.116(4) Uani 0.0625 1 d D . P K 2
C46B C 0.1190(12) 0.3386(9) 0.6349(18) 0.116(4) Uani 0.0625 1 d D . P L 2
C47B C 0.1594(12) 0.3491(9) 0.5425(19) 0.116(4) Uani 0.0625 1 d D . P M 2
C48B C 0.2022(11) 0.3864(10) 0.5839(19) 0.116(4) Uani 0.0625 1 d D . P N 2
C49B C 0.2597(11) 0.3810(9) 0.548(2) 0.116(4) Uani 0.0625 1 d D . P O 2
C50B C 0.1388(11) 0.3672(9) 0.7266(18) 0.116(4) Uani 0.0625 1 d D . P P 2
C51B C 0.1921(11) 0.3976(11) 0.6982(18) 0.116(4) Uani 0.0625 1 d D . P Q 2
C52B C 0.1345(12) 0.3441(9) 0.8347(18) 0.116(4) Uani 0.0625 1 d D . P R 2
C53B C 0.1088(12) 0.2864(9) 0.8425(18) 0.116(4) Uani 0.0625 1 d D . P S 2
C54B C 0.0914(12) 0.2574(9) 0.7523(18) 0.116(4) Uani 0.0625 1 d D . P T 2
C55B C 0.0998(11) 0.1963(9) 0.7394(18) 0.116(4) Uani 0.0625 1 d D . P U 2
C56B C 0.1297(11) 0.1611(10) 0.8163(18) 0.116(4) Uani 0.0625 1 d D . P V 2
C57B C 0.1354(11) 0.1891(9) 0.9200(18) 0.116(4) Uani 0.0625 1 d D . P W 2
C58B C 0.1283(13) 0.2459(9) 0.9255(19) 0.116(4) Uani 0.0625 1 d D . P X 2
C59B C 0.1745(11) 0.1176(11) 0.7895(18) 0.116(4) Uani 0.0625 1 d D . P Y 2
C60B C 0.2195(10) 0.1050(11) 0.8502(19) 0.116(4) Uani 0.0625 1 d D . P Z 2
C61B C 0.2733(10) 0.0992(12) 0.8204(19) 0.116(4) Uani 0.0625 1 d D . P A 2
C62B C 0.2917(10) 0.1011(10) 0.7108(19) 0.116(4) Uani 0.0625 1 d D . P B 2
C63B C 0.2485(10) 0.1050(11) 0.6354(19) 0.116(4) Uani 0.0625 1 d D . P C 2
C64B C 0.1827(11) 0.1126(10) 0.6857(18) 0.116(4) Uani 0.0625 1 d D . P D 2
C65B C 0.1546(11) 0.1463(10) 0.6028(18) 0.116(4) Uani 0.0625 1 d D . P E 2
C66B C 0.1153(12) 0.1847(9) 0.6255(18) 0.116(4) Uani 0.0625 1 d D . P F 2
C67B C 0.1968(11) 0.1568(9) 0.5076(19) 0.116(4) Uani 0.0625 1 d D . P G 2
C68B C 0.2451(11) 0.1344(10) 0.541(2) 0.116(4) Uani 0.0625 1 d D . P H 2
C69B C 0.3252(12) 0.3103(9) 0.500(2) 0.116(4) Uani 0.0625 1 d D . P I 2
C70B C 0.3782(12) 0.1589(10) 0.757(2) 0.116(4) Uani 0.0625 1 d D . P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 122.8(5) . .
C2 C1 H1A 118.6 . .
C6 C1 H1A 118.6 . .
C2 C2 C1 116.9(6) 7 .
C2 C2 C3 121.1(7) 7 .
C1 C2 C3 121.8(5) . .
C4 C3 C7 119.9(7) . .
C4 C3 C2 113.2(7) . .
C7 C3 C2 126.8(6) . .
C3 C4 C5 131.1(7) . .
C3 C4 H4A 114.4 . .
C5 C4 H4A 114.4 . .
C6 C5 C4 112.5(6) . .
C6 C5 C8 120.7(6) . .
C4 C5 C8 126.8(6) . .
C1 C6 C5 118.2(5) . .
C1 C6 C6 122.8(6) . 6
C5 C6 C6 117.6(7) . 6
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7A C1A C41A 120(5) 3 5_556
C7A C1A C31A 63(5) 3 6_556
C41A C1A C31A 77(4) 5_556 6_556
C7A C1A C69A 73(4) 3 7_556
C41A C1A C69A 114(5) 5_556 7_556
C31A C1A C69A 133(4) 6_556 7_556
C7A C1A C30A 101(4) 3 6_556
C41A C1A C30A 68(5) 5_556 6_556
C31A C1A C30A 127(4) 6_556 6_556
C69A C1A C30A 46(3) 7_556 6_556
C7A C1A C54A 53(4) 3 2
C41A C1A C54A 71(4) 5_556 2
C31A C1A C54A 25(3) 6_556 2
C69A C1A C54A 112(5) 7_556 2
C30A C1A C54A 103(4) 6_556 2
C7A C1A C38A 50(4) 3 5_556
C41A C1A C38A 146(6) 5_556 5_556
C31A C1A C38A 111(5) 6_556 5_556
C69A C1A C38A 36(3) 7_556 5_556
C30A C1A C38A 82(3) 6_556 5_556
C54A C1A C38A 102(4) 2 5_556
C7A C1A C21A 107(4) 3 4
C41A C1A C21A 25(4) 5_556 4
C31A C1A C21A 88(4) 6_556 4
C69A C1A C21A 90(3) 7_556 4
C30A C1A C21A 46(3) 6_556 4
C54A C1A C21A 72(3) 2 4
C38A C1A C21A 121(4) 5_556 4
C7A C1A C53A 64(3) 3 2
C41A C1A C53A 96(5) 5_556 2
C31A C1A C53A 112(3) 6_556 2
C69A C1A C53A 26(3) 7_556 2
C30A C1A C53A 38(3) 6_556 2
C54A C1A C53A 88(3) 2 2
C38A C1A C53A 50(3) 5_556 2
C21A C1A C53A 71(2) 4 2
C7A C1A C27A 23(5) 3 7_556
C41A C1A C27A 118(4) 5_556 7_556
C31A C1A C27A 46(3) 6_556 7_556
C69A C1A C27A 95(4) 7_556 7_556
C30A C1A C27A 123(4) 6_556 7_556
C54A C1A C27A 47(3) 2 7_556
C38A C1A C27A 66(3) 5_556 7_556
C21A C1A C27A 116(3) 4 7_556
C53A C1A C27A 87(4) 2 7_556
C7A C1A C63A 54(4) 3 8_556
C41A C1A C63A 83(3) 5_556 8_556
C31A C1A C63A 10(3) 6_556 8_556
C69A C1A C63A 124(4) 7_556 8_556
C30A C1A C63A 124(4) 6_556 8_556
C54A C1A C63A 21(2) 2 8_556
C38A C1A C63A 102(4) 5_556 8_556
C21A C1A C63A 90(3) 4 8_556
C53A C1A C63A 104(3) 2 8_556
C27A C1A C63A 38(2) 7_556 8_556
C7A C1A C22A 56(3) 3 4
C41A C1A C22A 117(5) 5_556 4
C31A C1A C22A 116(3) 6_556 4
C69A C1A C22A 17(3) 7_556 4
C30A C1A C22A 55(3) 6_556 4
C54A C1A C22A 96(3) 2 4
C38A C1A C22A 30(2) 5_556 4
C21A C1A C22A 92(3) 4 4
C53A C1A C22A 21(2) 2 4
C27A C1A C22A 78(2) 7_556 4
C63A C1A C22A 106(2) 8_556 4
C42A C2A C26A 10(5) 5_556 7_556
C42A C2A C13A 45(6) 5_556 6_556
C26A C2A C13A 54(4) 7_556 6_556
C42A C2A C31A 83(7) 5_556 6_556
C26A C2A C31A 73(5) 7_556 6_556
C13A C2A C31A 127(6) 6_556 6_556
C42A C2A C23A 46(8) 5_556 4
C26A C2A C23A 49(5) 7_556 4
C13A C2A C23A 44(4) 6_556 4
C31A C2A C23A 96(4) 6_556 4
C42A C2A C63A 64(7) 5_556 8_556
C26A C2A C63A 54(4) 7_556 8_556
C13A C2A C63A 108(5) 6_556 8_556
C31A C2A C63A 20(2) 6_556 8_556
C23A C2A C63A 87(3) 4 8_556
C42A C2A C45A 70(8) 5_556 2
C26A C2A C45A 76(5) 7_556 2
C13A C2A C45A 43(5) 6_556 2
C31A C2A C45A 122(4) 6_556 2
C23A C2A C45A 31(3) 4 2
C63A C2A C45A 116(5) 8_556 2
C42A C2A C62A 101(8) 5_556 8_556
C26A C2A C62A 99(4) 7_556 8_556
C13A C2A C62A 95(6) 6_556 8_556
C31A C2A C62A 84(4) 6_556 8_556
C23A C2A C62A 59(3) 4 8_556
C63A C2A C62A 94(4) 8_556 8_556
C45A C2A C62A 54(3) 2 8_556
C42A C2A C54A 69(8) 5_556 2
C26A C2A C54A 59(4) 7_556 2
C13A C2A C54A 108(4) 6_556 2
C31A C2A C54A 23(3) 6_556 2
C23A C2A C54A 73(3) 4 2
C63A C2A C54A 25(3) 8_556 2
C45A C2A C54A 99(4) 2 2
C62A C2A C54A 70(4) 8_556 2
C42A C2A C8A 45(7) 5_556 3
C26A C2A C8A 39(4) 7_556 3
C13A C2A C8A 85(6) 6_556 3
C31A C2A C8A 53(3) 6_556 3
C23A C2A C8A 86(3) 4 3
C63A C2A C8A 34(3) 8_556 3
C45A C2A C8A 115(3) 2 3
C62A C2A C8A 122(4) 8_556 3
C54A C2A C8A 55.3(17) 2 3
C42A C2A C41A 114(9) 5_556 5_556
C26A C2A C41A 106(4) 7_556 5_556
C13A C2A C41A 129(6) 6_556 5_556
C31A C2A C41A 55(3) 6_556 5_556
C23A C2A C41A 86(4) 4 5_556
C63A C2A C41A 72(4) 8_556 5_556
C45A C2A C41A 89(3) 2 5_556
C62A C2A C41A 35.8(17) 8_556 5_556
C54A C2A C41A 53(3) 2 5_556
C8A C2A C41A 106(3) 3 5_556
C42A C2A C49A 101(9) 5_556 7_556
C26A C2A C49A 103(5) 7_556 7_556
C13A C2A C49A 80(6) 6_556 7_556
C31A C2A C49A 106(4) 6_556 7_556
C23A C2A C49A 55(3) 4 7_556
C63A C2A C49A 115(4) 8_556 7_556
C45A C2A C49A 37(2) 2 7_556
C62A C2A C49A 22(2) 8_556 7_556
C54A C2A C49A 90(3) 2 7_556
C8A C2A C49A 136(3) 3 7_556
C41A C2A C49A 56(3) 5_556 7_556
C49A C3A C14A 111(5) 7_556 6_556
C49A C3A C61A 102(5) 7_556 8_556
C14A C3A C61A 10(4) 6_556 8_556
C49A C3A C45A 61(5) 7_556 2
C14A C3A C45A 66(5) 6_556 2
C61A C3A C45A 63(4) 8_556 2
C49A C3A C59A 86(5) 7_556 3
C14A C3A C59A 26(3) 6_556 3
C61A C3A C59A 17(3) 8_556 3
C45A C3A C59A 55(4) 2 3
C49A C3A C62A 11(4) 7_556 8_556
C14A C3A C62A 113(4) 6_556 8_556
C61A C3A C62A 105(4) 8_556 8_556
C45A C3A C62A 55(3) 2 8_556
C59A C3A C62A 89(4) 3 8_556
C49A C3A C46A 78(5) 7_556 2
C14A C3A C46A 74(5) 6_556 2
C61A C3A C46A 67(5) 8_556 2
C45A C3A C46A 103(5) 2 2
C59A C3A C46A 60(2) 3 2
C62A C3A C46A 89(4) 8_556 2
C49A C3A C48A 101(5) 7_556 7_556
C14A C3A C48A 48(4) 6_556 7_556
C61A C3A C48A 44(4) 8_556 7_556
C45A C3A C48A 99(4) 2 7_556
C59A C3A C48A 45(2) 3 7_556
C62A C3A C48A 111(4) 8_556 7_556
C46A C3A C48A 29(2) 2 7_556
C49A C3A C23A 52(5) 7_556 4
C14A C3A C23A 74(5) 6_556 4
C61A C3A C23A 69(4) 8_556 4
C45A C3A C23A 10(2) 2 4
C59A C3A C23A 59(3) 3 4
C62A C3A C23A 46(2) 8_556 4
C46A C3A C23A 100(4) 2 4
C48A C3A C23A 101(4) 7_556 4
C49A C3A C13A 70(5) 7_556 6_556
C14A C3A C13A 79(6) 6_556 6_556
C61A C3A C13A 79(5) 8_556 6_556
C45A C3A C13A 24(4) 2 6_556
C59A C3A C13A 75(3) 3 6_556
C62A C3A C13A 60(3) 8_556 6_556
C46A C3A C13A 126(3) 2 6_556
C48A C3A C13A 121(3) 7_556 6_556
C23A C3A C13A 27(2) 4 6_556
C49A C3A C24A 105(5) 7_556 4
C14A C3A C24A 8(3) 6_556 4
C61A C3A C24A 2(3) 8_556 4
C45A C3A C24A 64(3) 2 4
C59A C3A C24A 19(3) 3 4
C62A C3A C24A 107(3) 8_556 4
C46A C3A C24A 68(3) 2 4
C48A C3A C24A 44(3) 7_556 4
C23A C3A C24A 70.8(19) 4 4
C13A C3A C24A 80(2) 6_556 4
C49A C3A C29A 75(5) 7_556 6_556
C14A C3A C29A 82(5) 6_556 6_556
C61A C3A C29A 76(5) 8_556 6_556
C45A C3A C29A 108(4) 2 6_556
C59A C3A C29A 68(2) 3 6_556
C62A C3A C29A 86(3) 8_556 6_556
C46A C3A C29A 8.6(16) 2 6_556
C48A C3A C29A 36.7(19) 7_556 6_556
C23A C3A C29A 104(3) 4 6_556
C13A C3A C29A 131(2) 6_556 6_556
C24A C3A C29A 76(2) 4 6_556
C56A C4A C67A 54(4) 3 5_556
C56A C4A C29A 58(3) 3 6_556
C67A C4A C29A 110(4) 5_556 6_556
C56A C4A C17A 59(2) 3 4
C67A C4A C17A 22(4) 5_556 4
C29A C4A C17A 105(3) 6_556 4
C56A C4A C28A 50(2) 3 6_556
C67A C4A C28A 21(3) 5_556 6_556
C29A C4A C28A 98(3) 6_556 6_556
C17A C4A C28A 8(2) 4 6_556
C56A C4A C46A 59(3) 3 2
C67A C4A C46A 112(4) 5_556 2
C29A C4A C46A 20(4) 6_556 2
C17A C4A C46A 114(4) 4 2
C28A C4A C46A 106(4) 6_556 2
C56A C4A C50A 49.2(17) 3 2
C67A C4A C50A 58(5) 5_556 2
C29A C4A C50A 67(3) 6_556 2
C17A C4A C50A 42(3) 4 2
C28A C4A C50A 38(3) 6_556 2
C46A C4A C50A 82(3) 2 2
C56A C4A C65A 57(2) 3 5_556
C67A C4A C65A 104(5) 5_556 5_556
C29A C4A C65A 14(3) 6_556 5_556
C17A C4A C65A 95(4) 4 5_556
C28A C4A C65A 88(4) 6_556 5_556
C46A C4A C65A 33(3) 2 5_556
C50A C4A C65A 55(3) 2 5_556
C56A C4A C34A 61(3) 3 8_556
C67A C4A C34A 8(2) 5_556 8_556
C29A C4A C34A 118(3) 6_556 8_556
C17A C4A C34A 26(2) 4 8_556
C28A C4A C34A 27.2(17) 6_556 8_556
C46A C4A C34A 118(3) 2 8_556
C50A C4A C34A 65(3) 2 8_556
C65A C4A C34A 111(4) 5_556 8_556
C56A C4A C40A 66(3) 3 7_556
C67A C4A C40A 25(3) 5_556 7_556
C29A C4A C40A 124(4) 6_556 7_556
C17A C4A C40A 45(3) 4 7_556
C28A C4A C40A 46(3) 6_556 7_556
C46A C4A C40A 118(4) 2 7_556
C50A C4A C40A 83(4) 2 7_556
C65A C4A C40A 123(3) 5_556 7_556
C34A C4A C40A 19(3) 8_556 7_556
C56A C4A C49A 65(4) 3 7_556
C67A C4A C49A 88(4) 5_556 7_556
C29A C4A C49A 76(4) 6_556 7_556
C17A C4A C49A 108(3) 4 7_556
C28A C4A C49A 102(4) 6_556 7_556
C46A C4A C49A 58(3) 2 7_556
C50A C4A C49A 114(4) 2 7_556
C65A C4A C49A 88(2) 5_556 7_556
C34A C4A C49A 89(3) 8_556 7_556
C40A C4A C49A 75(3) 7_556 7_556
C56A C4A C16A 69(2) 3 4
C67A C4A C16A 94(4) 5_556 4
C29A C4A C16A 47(4) 6_556 4
C17A C4A C16A 76(2) 4 4
C28A C4A C16A 73(3) 6_556 4
C46A C4A C16A 67(2) 2 4
C50A C4A C16A 35.2(15) 2 4
C65A C4A C16A 33(2) 5_556 4
C34A C4A C16A 100(3) 8_556 4
C40A C4A C16A 118(3) 7_556 4
C49A C4A C16A 120(2) 7_556 4
C40A C5A C34A 58(8) 7_556 8_556
C40A C5A C57A 72(9) 7_556 3
C34A C5A C57A 79(5) 8_556 3
C40A C5A C30A 80(10) 7_556 6_556
C34A C5A C30A 103(5) 8_556 6_556
C57A C5A C30A 25(4) 3 6_556
C40A C5A C67A 40(7) 7_556 5_556
C34A C5A C67A 30(4) 8_556 5_556
C57A C5A C67A 94(4) 3 5_556
C30A C5A C67A 113(4) 6_556 5_556
C40A C5A C17A 61(9) 7_556 4
C34A C5A C17A 18(4) 8_556 4
C57A C5A C17A 96(3) 3 4
C30A C5A C17A 120(4) 6_556 4
C67A C5A C17A 23(3) 5_556 4
C40A C5A C21A 36(9) 7_556 4
C34A C5A C21A 86(6) 8_556 4
C57A C5A C21A 51(5) 3 4
C30A C5A C21A 47(4) 6_556 4
C67A C5A C21A 75(3) 5_556 4
C17A C5A C21A 94(2) 4 4
C40A C5A C28A 56(7) 7_556 6_556
C34A C5A C28A 12(4) 8_556 6_556
C57A C5A C28A 89(3) 3 6_556
C30A C5A C28A 112(4) 6_556 6_556
C67A C5A C28A 21(4) 5_556 6_556
C17A C5A C28A 8(2) 4 6_556
C21A C5A C28A 88(3) 4 6_556
C40A C5A C52A 93(8) 7_556 2
C34A C5A C52A 44(4) 8_556 2
C57A C5A C52A 62(2) 3 2
C30A C5A C52A 84(4) 6_556 2
C67A C5A C52A 74(4) 5_556 2
C17A C5A C52A 57.0(14) 4 2
C21A C5A C52A 102(4) 4 2
C28A C5A C52A 54(2) 6_556 2
C40A C5A C41A 49(7) 7_556 5_556
C34A C5A C41A 104(6) 8_556 5_556
C57A C5A C41A 63(4) 3 5_556
C30A C5A C41A 50(4) 6_556 5_556
C67A C5A C41A 89(3) 5_556 5_556
C17A C5A C41A 110(3) 4 5_556
C21A C5A C41A 20.0(19) 4 5_556
C28A C5A C41A 105(3) 6_556 5_556
C52A C5A C41A 120(3) 2 5_556
C40A C5A C39A 93(8) 7_556 7_556
C34A C5A C39A 36(5) 8_556 7_556
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C35B C69B C20B 41(5) 3 5_556
C19B C69B C20B 145(8) 5_556 5_556
C43B C69B C20B 134(4) 4 5_556
C41B C69B C20B 58(3) 2 5_556
C3B C69B C20B 25(3) 6_556 5_556
C67B C69B C20B 161(5) 2 5_556
C4B C69B C20B 102(3) 6_556 5_556
C47B C69B C20B 125(2) 4 5_556
C7B C69B C6B 129(7) 8_556 8_556
C35B C69B C6B 135(6) 3 8_556
C19B C69B C6B 60(6) 5_556 8_556
C43B C69B C6B 46(3) 4 8_556
C41B C69B C6B 44(3) 2 8_556
C3B C69B C6B 107(3) 6_556 8_556
C67B C69B C6B 70(3) 2 8_556
C4B C69B C6B 18(2) 6_556 8_556
C47B C69B C6B 141(3) 4 8_556
C20B C69B C6B 94(3) 5_556 8_556
C7B C69B C37B 145(8) 8_556 3
C35B C69B C37B 119(6) 3 3
C19B C69B C37B 76(8) 5_556 3
C43B C69B C37B 61(4) 4 3
C41B C69B C37B 30(2) 2 3
C3B C69B C37B 91(2) 6_556 3
C67B C69B C37B 86(4) 2 3
C4B C69B C37B 28(2) 6_556 3
C47B C69B C37B 158(3) 4 3
C20B C69B C37B 77.5(17) 5_556 3
C6B C69B C37B 17(2) 8_556 3
C29B C70B C59B 113(6) 6_556 3
C29B C70B C50B 134(7) 6_556 7_556
C59B C70B C50B 112(4) 3 7_556
C29B C70B C25B 153(7) 6_556 4
C59B C70B C25B 42(3) 3 4
C50B C70B C25B 70(4) 7_556 4
C29B C70B C50B 87(5) 6_556 2
C59B C70B C50B 155(5) 3 2
C50B C70B C50B 48(4) 7_556 2
C25B C70B C50B 116(4) 4 2
C29B C70B C34B 163(6) 6_556 8_556
C59B C70B C34B 60(4) 3 8_556
C50B C70B C34B 52(3) 7_556 8_556
C25B C70B C34B 18(3) 4 8_556
C50B C70B C34B 98(4) 2 8_556
C29B C70B C56B 27(4) 6_556 5_556
C59B C70B C56B 135(4) 3 5_556
C50B C70B C56B 108(5) 7_556 5_556
C25B C70B C56B 159(5) 4 5_556
C50B C70B C56B 61(3) 2 5_556
C34B C70B C56B 149(5) 8_556 5_556
C29B C70B C52B 159(6) 6_556 2
C59B C70B C52B 54(2) 3 2
C50B C70B C52B 58(3) 7_556 2
C25B C70B C52B 13.2(19) 4 2
C50B C70B C52B 103(3) 2 2
C34B C70B C52B 6(2) 8_556 2
C56B C70B C52B 151(5) 5_556 2
C29B C70B C55B 70(4) 6_556 5_556
C59B C70B C55B 46(3) 3 5_556
C50B C70B C55B 156(5) 7_556 5_556
C25B C70B C55B 87(3) 4 5_556
C50B C70B C55B 156(3) 2 5_556
C34B C70B C55B 105(4) 8_556 5_556
C56B C70B C55B 96(3) 5_556 5_556
C52B C70B C55B 100(3) 2 5_556
C29B C70B C64B 11(4) 6_556 3
C59B C70B C64B 102(3) 3 3
C50B C70B C64B 145(4) 7_556 3
C25B C70B C64B 143(3) 4 3
C50B C70B C64B 98(3) 2 3
C34B C70B C64B 157(3) 8_556 3
C56B C70B C64B 38(2) 5_556 3
C52B C70B C64B 152(3) 2 3
C55B C70B C64B 58(2) 5_556 3
C29B C70B C51B 98(5) 6_556 7_556
C59B C70B C51B 19(3) 3 7_556
C50B C70B C51B 128(5) 7_556 7_556
C25B C70B C51B 59(3) 4 7_556
C50B C70B C51B 175(3) 2 7_556
C34B C70B C51B 77(4) 8_556 7_556
C56B C70B C51B 124(3) 5_556 7_556
C52B C70B C51B 72(3) 2 7_556
C55B C70B C51B 28.6(17) 5_556 7_556
C64B C70B C51B 87(2) 3 7_556
C29B C70B C28B 120(6) 6_556 6_556
C59B C70B C28B 8(2) 3 6_556
C50B C70B C28B 103(4) 7_556 6_556
C25B C70B C28B 34(3) 4 6_556
C50B C70B C28B 147(3) 2 6_556
C34B C70B C28B 51(3) 8_556 6_556
C56B C70B C28B 140(3) 5_556 6_556
C52B C70B C28B 45(2) 2 6_556
C55B C70B C28B 54(2) 5_556 6_556
C64B C70B C28B 109(3) 3 6_556
C51B C70B C28B 27.6(17) 7_556 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.386(7) .
C1 C6 1.420(7) .
C1 H1A 0.9300 .
C2 C2 1.351(10) 7
C2 C3 1.444(8) .
C3 C4 1.320(9) .
C3 C7 1.389(8) .
C4 C5 1.464(9) .
C4 H4A 0.9300 .
C5 C6 1.461(8) .
C5 C8 1.510(7) .
C6 C6 1.530(11) 6
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C1A C7A 0.53(4) 3
C1A C41A 0.71(4) 5_556
C1A C31A 0.84(4) 6_556
C1A C69A 0.86(4) 7_556
C1A C30A 0.89(5) 6_556
C1A C54A 0.92(4) 2
C1A C38A 0.93(4) 5_556
C1A C21A 0.95(3) 4
C1A C53A 1.03(5) 2
C1A C27A 1.10(5) 7_556
C1A C63A 1.11(4) 8_556
C1A C22A 1.15(4) 4
C2A C42A 0.36(4) 5_556
C2A C26A 0.59(5) 7_556
C2A C13A 0.61(4) 6_556
C2A C31A 0.84(4) 6_556
C2A C23A 0.86(4) 4
C2A C63A 0.91(4) 8_556
C2A C45A 0.98(4) 2
C2A C62A 0.98(6) 8_556
C2A C54A 0.99(5) 2
C2A C8A 1.03(3) 3
C2A C41A 1.17(4) 5_556
C2A C49A 1.18(5) 7_556
C3A C49A 0.62(4) 7_556
C3A C14A 0.63(4) 6_556
C3A C61A 0.70(3) 8_556
C3A C45A 0.77(5) 2
C3A C59A 0.79(4) 3
C3A C62A 1.05(3) 8_556
C3A C46A 1.07(5) 2
C3A C48A 1.17(5) 7_556
C3A C23A 1.24(4) 4
C3A C13A 1.30(6) 6_556
C3A C24A 1.32(3) 4
C3A C29A 1.37(6) 6_556
C4A C56A 0.72(4) 3
C4A C67A 0.75(4) 5_556
C4A C29A 0.90(4) 6_556
C4A C17A 0.95(4) 4
C4A C28A 0.97(4) 6_556
C4A C46A 1.03(4) 2
C4A C50A 1.08(5) 2
C4A C65A 1.19(4) 5_556
C4A C34A 1.21(3) 8_556
C4A C40A 1.21(4) 7_556
C4A C49A 1.25(5) 7_556
C4A C16A 1.30(3) 4
C5A C40A 0.31(3) 7_556
C5A C34A 0.47(5) 8_556
C5A C57A 0.62(4) 3
C5A C30A 0.75(5) 6_556
C5A C67A 0.82(3) 5_556
C5A C17A 0.97(3) 4
C5A C21A 0.97(3) 4
C5A C28A 1.01(4) 6_556
C5A C52A 1.13(5) 2
C5A C41A 1.18(4) 5_556
C5A C39A 1.27(4) 7_556
C5A C33A 1.28(3) 8_556
C6A C18A 0.50(4) 4
C6A C52A 0.69(4) 2
C6A C58A 0.69(4) 3
C6A C35A 0.77(4) 5_556
C6A C33A 0.83(5) 8_556
C6A C38A 0.89(4) 7_556
C6A C68A 0.91(3) 5_556
C6A C19A 1.06(4) 4
C6A C22A 1.06(5) 2
C6A C39A 1.08(4) 7_556
C6A C32A 1.29(4) 8_556
C6A C69A 1.33(4) 6_556
C7A C1A 0.53(4) 4
C7A C27A 0.65(4) 6_556
C7A C38A 0.71(4) 7_556
C7A C54A 0.74(3) 3
C7A C31A 0.76(4) 8_556
C7A C69A 0.87(4) 6_556
C7A C63A 0.91(4) 5_556
C7A C53A 0.92(4) 3
C7A C22A 0.96(5) 2
C7A C18A 0.98(3) 4
C7A C68A 1.03(5) 5_556
C7A C41A 1.08(4) 7_556
C8A C63A 0.58(5) 5_556
C8A C43A 0.64(6) 7_556
C8A C26A 0.68(5) 6_556
C8A C51A 0.72(3) 2
C8A C42A 0.82(5) 7_556
C8A C15A 0.84(3) 4
C8A C31A 0.85(4) 8_556
C8A C55A 0.86(4) 3
C8A C54A 0.94(3) 3
C8A C2A 1.03(3) 4
C8A C27A 1.06(4) 6_556
C8A C70A 1.15(6) 8_556
C9A C16A 0.22(4) 4
C9A C11A 0.36(4) 8_556
C9A C55A 0.75(4) 3
C9A C43A 0.78(5) 7_556
C9A C47A 0.82(3) 7_556
C9A C65A 0.90(5) 5_556
C9A C50A 0.90(5) 2
C9A C64A 1.03(5) 5_556
C9A C29A 1.13(6) 6_556
C9A C70A 1.15(4) 8_556
C9A C51A 1.17(4) 2
C9A C25A 1.28(3) 6_556
C10A C25A 0.38(6) 6_556
C10A C47A 0.61(3) 7_556
C10A C48A 0.62(4) 2
C10A C66A 0.78(4) 3
C10A C65A 0.96(3) 3
C10A C46A 1.00(4) 7_556
C10A C11A 1.02(4) 8_556
C10A C25A 1.04(3) 4
C10A C29A 1.05(3) 4
C10A C64A 1.05(5) 5_556
C10A C47A 1.07(5) 2
C10A C10A 1.26(7) 8_556
C11A C9A 0.36(4) 8_556
C11A C16A 0.47(4) 6_556
C11A C47A 0.55(4) 2
C11A C64A 0.84(3) 3
C11A C43A 0.94(4) 2
C11A C65A 0.95(4) 3
C11A C55A 0.95(4) 5_556
C11A C25A 1.00(3) 4
C11A C10A 1.02(4) 8_556
C11A C51A 1.11(5) 7_556
C11A C66A 1.14(4) 5_556
C11A C50A 1.21(4) 7_556
C12A C24A 0.64(4) 4
C12A C15A 0.68(4) 6_556
C12A C66A 0.73(6) 5_556
C12A C64A 0.80(4) 3
C12A C14A 0.87(4) 6_556
C12A C61A 0.88(3) 8_556
C12A C51A 0.92(4) 7_556
C12A C48A 1.03(4) 7_556
C12A C59A 1.04(3) 3
C12A C44A 1.15(5) 5_556
C12A C60A 1.16(5) 8_556
C12A C10A 1.29(7) 8_556
C13A C42A 0.44(4) 2
C13A C26A 0.55(4) 4
C13A C23A 0.60(5) 7_556
C13A C2A 0.61(4) 6_556
C13A C60A 0.62(3) 8_556
C13A C45A 0.67(5) 5_556
C13A C44A 1.08(4) 2
C13A C8A 1.15(6) 8_556
C13A C15A 1.18(6) 6_556
C13A C62A 1.20(3) 3
C13A C44A 1.21(3) 5_556
C13A C49A 1.23(3) 4
C14A C61A 0.13(5) 3
C14A C59A 0.36(5) 8_556
C14A C3A 0.63(4) 6_556
C14A C24A 0.70(4) 7_556
C14A C45A 0.77(5) 5_556
C14A C12A 0.87(4) 6_556
C14A C48A 0.89(3) 4
C14A C66A 0.93(4) 2
C14A C44A 0.94(5) 2
C14A C49A 1.04(3) 4
C14A C46A 1.08(5) 5_556
C14A C23A 1.22(5) 7_556
C15A C51A 0.49(4) 4
C15A C12A 0.68(4) 6_556
C15A C64A 0.71(4) 8_556
C15A C8A 0.84(3) 3
C15A C43A 0.88(5) 5_556
C15A C24A 0.97(4) 7_556
C15A C26A 1.03(4) 7_556
C15A C66A 1.06(4) 2
C15A C60A 1.12(3) 3
C15A C42A 1.14(5) 5_556
C15A C55A 1.17(4) 2
C15A C13A 1.18(6) 6_556
C16A C9A 0.22(4) 3
C16A C11A 0.47(4) 6_556
C16A C55A 0.70(5) 2
C16A C65A 0.73(5) 8_556
C16A C50A 0.75(3) 4
C16A C47A 0.80(3) 5_556
C16A C43A 0.86(5) 5_556
C16A C29A 0.96(6) 7_556
C16A C64A 1.07(5) 8_556
C16A C70A 1.10(4) 6_556
C16A C51A 1.22(4) 4
C16A C56A 1.25(4) 2
C17A C28A 0.14(4) 7_556
C17A C67A 0.38(5) 8_556
C17A C34A 0.54(4) 6_556
C17A C39A 0.72(4) 5_556
C17A C50A 0.74(3) 4
C17A C56A 0.84(4) 2
C17A C70A 0.85(5) 6_556
C17A C40A 0.86(5) 5_556
C17A C4A 0.95(4) 3
C17A C5A 0.97(3) 3
C17A C68A 0.98(4) 8_556
C17A C52A 1.01(4) 4
C18A C6A 0.50(4) 3
C18A C68A 0.58(4) 8_556
C18A C38A 0.62(4) 5_556
C18A C52A 0.79(4) 4
C18A C39A 0.82(4) 5_556
C18A C27A 0.97(4) 7_556
C18A C7A 0.98(3) 3
C18A C22A 1.01(4) 4
C18A C35A 1.07(4) 8_556
C18A C58A 1.12(5) 2
C18A C69A 1.16(4) 7_556
C18A C53A 1.31(5) 2
C19A C58A 0.47(5) 2
C19A C20A 0.54(4) 3
C19A C33A 0.68(5) 6_556
C19A C35A 0.72(4) 8_556
C19A C36A 0.73(4) 5_556
C19A C37A 0.75(4) 8_556
C19A C32A 0.75(4) 7_556
C19A C36A 0.80(4) 7_556
C19A C37A 0.97(4) 5_556
C19A C20A 0.97(5) 2
C19A C6A 1.06(4) 3
C19A C32A 1.06(4) 6_556
C20A C36A 0.40(4) 6_556
C20A C19A 0.54(4) 4
C20A C37A 0.66(4) 7_556
C20A C35A 0.80(3) 5_556
C20A C36A 0.81(4) 7_556
C20A C32A 0.83(5) 8_556
C20A C20A 0.85(4) 4
C20A C20A 0.85(4) 3
C20A C58A 0.91(4) 3
C20A C19A 0.97(5) 2
C20A C37A 0.98(4) 5_556
C20A C32A 1.10(4) 6_556
C21A C41A 0.43(4) 8_556
C21A C62A 0.70(4) 6_556
C21A C30A 0.72(4) 7_556
C21A C40A 0.75(5) 5_556
C21A C57A 0.75(5) 2
C21A C1A 0.95(3) 3
C21A C5A 0.97(3) 3
C21A C34A 1.05(4) 6_556
C21A C49A 1.08(4) 5_556
C21A C54A 1.10(3) 4
C21A C67A 1.10(5) 8_556
C21A C53A 1.15(4) 4
C22A C53A 0.41(3) 4
C22A C69A 0.42(4) 5_556
C22A C38A 0.58(4) 8_556
C22A C32A 0.72(4) 7_556
C22A C35A 0.80(4) 6_556
C22A C7A 0.96(5) 2
C22A C30A 0.96(4) 7_556
C22A C37A 0.97(4) 8_556
C22A C18A 1.01(4) 3
C22A C6A 1.06(5) 2
C22A C33A 1.11(4) 6_556
C22A C58A 1.13(4) 4
C23A C45A 0.50(4) 4
C23A C13A 0.60(5) 7_556
C23A C26A 0.64(6) 5_556
C23A C42A 0.66(4) 8_556
C23A C60A 0.83(4) 2
C23A C2A 0.86(4) 3
C23A C62A 0.91(4) 6_556
C23A C49A 0.98(6) 5_556
C23A C59A 1.07(4) 2
C23A C54A 1.10(3) 4
C23A C44A 1.16(4) 8_556
C23A C61A 1.19(5) 6_556
C24A C66A 0.60(6) 8_556
C24A C61A 0.62(3) 6_556
C24A C59A 0.63(3) 2
C24A C12A 0.64(4) 3
C24A C14A 0.70(4) 7_556
C24A C64A 0.79(4) 2
C24A C44A 0.89(5) 8_556
C24A C51A 0.90(4) 5_556
C24A C48A 0.94(6) 5_556
C24A C60A 0.95(5) 6_556
C24A C15A 0.97(4) 7_556
C24A C45A 1.20(3) 4
C25A C10A 0.38(6) 6_556
C25A C47A 0.47(3) 4
C25A C25A 0.75(6) 7_556
C25A C48A 0.77(6) 5_556
C25A C66A 0.85(5) 8_556
C25A C47A 0.87(5) 5_556
C25A C65A 0.88(3) 8_556
C25A C11A 1.00(3) 3
C25A C10A 1.04(3) 3
C25A C64A 1.05(4) 2
C25A C46A 1.08(3) 4
C25A C29A 1.08(4) 7_556
C26A C42A 0.24(4) 4
C26A C13A 0.55(4) 3
C26A C2A 0.59(5) 7_556
C26A C23A 0.64(6) 5_556
C26A C8A 0.68(5) 6_556
C26A C63A 0.74(4) 2
C26A C54A 0.85(4) 8_556
C26A C31A 0.88(3) 3
C26A C60A 0.91(3) 6_556
C26A C51A 0.96(6) 5_556
C26A C45A 1.01(6) 8_556
C26A C15A 1.03(4) 7_556
C27A C7A 0.65(4) 6_556
C27A C68A 0.65(4) 2
C27A C63A 0.72(4) 2
C27A C31A 0.80(4) 3
C27A C54A 0.82(5) 8_556
C27A C70A 0.83(4) 3
C27A C39A 0.87(3) 4
C27A C18A 0.97(4) 7_556
C27A C8A 1.06(4) 6_556
C27A C1A 1.10(5) 7_556
C27A C38A 1.11(4) 4
C27A C55A 1.20(4) 8_556
C28A C17A 0.14(4) 7_556
C28A C67A 0.39(5) 2
C28A C34A 0.56(3) 3
C28A C50A 0.67(4) 5_556
C28A C56A 0.76(3) 8_556
C28A C39A 0.77(3) 4
C28A C70A 0.86(4) 3
C28A C40A 0.88(3) 4
C28A C4A 0.97(4) 6_556
C28A C52A 0.98(4) 5_556
C28A C68A 1.00(5) 2
C28A C5A 1.01(4) 6_556
C29A C46A 0.36(5) 5_556
C29A C65A 0.39(4) 2
C29A C56A 0.80(4) 8_556
C29A C48A 0.82(3) 4
C29A C4A 0.90(4) 6_556
C29A C16A 0.96(6) 7_556
C29A C10A 1.05(3) 3
C29A C25A 1.08(4) 7_556
C29A C50A 1.10(5) 5_556
C29A C9A 1.13(6) 6_556
C29A C47A 1.16(3) 4
C29A C11A 1.24(3) 3
C30A C57A 0.33(4) 8_556
C30A C53A 0.64(4) 5_556
C30A C69A 0.69(4) 4
C30A C21A 0.72(4) 7_556
C30A C5A 0.75(5) 6_556
C30A C40A 0.76(4) 4
C30A C1A 0.89(5) 6_556
C30A C41A 0.91(5) 2
C30A C22A 0.96(4) 7_556
C30A C34A 0.97(4) 3
C30A C33A 1.09(4) 3
C30A C7A 1.11(4) 8_556
C31A C63A 0.32(3) 3
C31A C54A 0.40(5) 5_556
C31A C7A 0.76(4) 8_556
C31A C27A 0.80(4) 4
C31A C1A 0.84(4) 6_556
C31A C2A 0.84(4) 6_556
C31A C8A 0.85(4) 8_556
C31A C42A 0.88(4) 2
C31A C26A 0.88(3) 4
C31A C41A 0.97(5) 2
C31A C62A 1.22(3) 3
C31A C21A 1.25(5) 7_556
C32A C37A 0.28(5) 2
C32A C36A 0.49(4) 4
C32A C35A 0.58(4) 3
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C1B C39B 1.28(4) 7_556
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C3B C20B 0.47(4) 2
C3B C35B 0.61(4) 8_556
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C3B C17B 1.00(3) 4
C3B C8B 1.00(3) 3
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C4B C37B 0.60(4) 8_556
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C46B C64B 0.82(3) 4
C46B C22B 0.88(4) 8_556
C46B C11B 0.92(3) 7_556
C46B C57B 1.02(3) 6_556
C46B C29B 1.05(4) 5_556
C46B C14B 1.06(3) 5_556
C46B C33B 1.08(4) 2
C46B C27B 1.08(3) 3
C47B C33B 0.54(3) 2
C47B C27B 0.61(3) 3
C47B C16B 0.65(5) 5_556
C47B C7B 0.75(3) 6_556
C47B C65B 0.81(3) 4
C47B C22B 0.84(4) 8_556
C47B C15B 0.88(4) 5_556
C47B C69B 1.05(4) 3
C47B C19B 1.06(3) 8_556
C47B C35B 1.06(5) 2
C47B C11B 1.15(3) 7_556
C47B C57B 1.16(4) 6_556
C48B C12B 0.29(4) 7_556
C48B C66B 0.66(3) 4
C48B C8B 0.77(3) 6_556
C48B C16B 0.85(4) 5_556
C48B C44B 0.90(3) 4
C48B C60B 0.93(3) 6_556
C48B C17B 0.94(4) 5_556
C48B C53B 0.95(4) 8_556
C48B C28B 1.13(3) 3
C48B C13B 1.23(4) 7_556
C48B C58B 1.28(4) 8_556
C48B C63B 1.34(4) 2
C49B C68B 0.39(4) 2
C49B C58B 0.41(4) 8_556
C49B C32B 0.57(3) 3
C49B C44B 0.61(3) 4
C49B C17B 0.73(5) 5_556
C49B C9B 0.77(3) 6_556
C49B C21B 0.88(5) 5_556
C49B C8B 0.91(3) 6_556
C49B C42B 1.13(3) 4
C49B C63B 1.13(3) 2
C49B C57B 1.33(3) 8_556
C49B C36B 1.33(3) 3
C50B C70B 0.58(3) 7_556
C50B C50B 0.61(4) 8_556
C50B C34B 0.66(4) 2
C50B C25B 0.73(4) 5_556
C50B C70B 0.82(3) 2
C50B C52B 0.85(4) 8_556
C50B C56B 0.88(3) 6_556
C50B C29B 0.93(4) 5_556
C50B C59B 0.94(3) 6_556
C50B C29B 0.98(2) 3
C50B C56B 1.22(3) 4
C50B C11B 1.22(3) 7_556
C51B C62B 0.42(4) 2
C51B C55B 0.52(3) 4
C51B C28B 0.52(3) 3
C51B C59B 0.57(4) 6_556
C51B C53B 0.73(4) 8_556
C51B C31B 0.78(4) 7_556
C51B C24B 0.84(5) 5_556
C51B C60B 0.88(3) 6_556
C51B C25B 0.92(4) 5_556
C51B C66B 0.96(3) 4
C51B C70B 1.06(3) 7_556
C51B C34B 1.19(4) 2
C52B C34B 0.20(3) 7_556
C52B C25B 0.37(3) 3
C52B C11B 0.50(3) 2
C52B C59B 0.81(3) 4
C52B C28B 0.82(3) 5_556
C52B C50B 0.85(4) 8_556
C52B C56B 0.91(3) 4
C52B C65B 0.93(3) 6_556
C52B C66B 0.95(4) 6_556
C52B C27B 0.99(4) 5_556
C52B C70B 1.01(3) 2
C52B C46B 1.14(4) 8_556
C53B C60B 0.19(3) 4
C53B C13B 0.65(3) 2
C53B C62B 0.69(3) 7_556
C53B C28B 0.70(3) 5_556
C53B C51B 0.73(4) 8_556
C53B C30B 0.80(3) 5_556
C53B C66B 0.80(4) 6_556
C53B C63B 0.94(4) 7_556
C53B C48B 0.95(4) 8_556
C53B C31B 1.10(3) 2
C53B C55B 1.10(4) 6_556
C53B C59B 1.15(3) 4
C54B C54B 0.36(4) 6_556
C54B C23B 0.42(4) 8_556
C54B C23B 0.60(3) 3
C54B C31B 0.68(3) 2
C54B C62B 0.96(3) 7_556
C54B C61B 0.98(4) 7_556
C54B C24B 1.00(2) 3
C54B C31B 1.03(3) 5_556
C54B C55B 1.12(4) 6_556
C54B C61B 1.12(3) 4
C54B C30B 1.19(4) 5_556
C54B C13B 1.23(3) 2
C55B C24B 0.36(4) 8_556
C55B C31B 0.44(3) 5_556
C55B C62B 0.45(3) 4
C55B C51B 0.52(3) 3
C55B C59B 0.75(4) 7_556
C55B C29B 0.97(3) 2
C55B C28B 0.97(4) 2
C55B C64B 1.02(4) 7_556
C55B C70B 1.03(3) 5_556
C55B C23B 1.05(3) 3
C55B C53B 1.10(4) 6_556
C55B C54B 1.12(4) 6_556
C56B C29B 0.53(3) 2
C56B C46B 0.65(4) 6_556
C56B C64B 0.65(4) 7_556
C56B C34B 0.86(4) 5_556
C56B C50B 0.88(3) 6_556
C56B C52B 0.91(3) 3
C56B C70B 0.91(4) 5_556
C56B C11B 1.01(3) 4
C56B C65B 1.08(4) 7_556
C56B C26B 1.12(3) 8_556
C56B C25B 1.13(3) 2
C56B C50B 1.22(3) 3
C57B C22B 0.42(3) 3
C57B C10B 0.46(3) 4
C57B C15B 0.56(3) 2
C57B C26B 0.70(3) 8_556
C57B C33B 0.81(4) 5_556
C57B C32B 0.81(3) 5_556
C57B C65B 0.90(4) 7_556
C57B C14B 0.97(4) 2
C57B C46B 1.02(3) 6_556
C57B C27B 1.04(3) 8_556
C57B C67B 1.04(4) 7_556
C57B C9B 1.10(3) 4
C58B C49B 0.41(4) 8_556
C58B C68B 0.44(4) 7_556
C58B C32B 0.55(3) 5_556
C58B C44B 0.60(4) 6_556
C58B C17B 0.68(3) 3
C58B C21B 0.79(3) 3
C58B C8B 0.82(3) 4
C58B C63B 0.93(4) 7_556
C58B C9B 0.97(3) 4
C58B C30B 1.13(4) 5_556
C58B C13B 1.18(4) 2
C58B C42B 1.26(4) 6_556
C59B C25B 0.46(4) 2
C59B C70B 0.56(3) 4
C59B C28B 0.56(4) 8_556
C59B C51B 0.57(4) 6_556
C59B C34B 0.72(4) 5_556
C59B C55B 0.75(4) 7_556
C59B C52B 0.81(3) 3
C59B C29B 0.87(4) 8_556
C59B C62B 0.89(4) 5_556
C59B C50B 0.94(3) 6_556
C59B C24B 0.98(4) 2
C59B C66B 1.07(4) 7_556
C60B C53B 0.19(3) 3
C60B C13B 0.49(3) 4
C60B C30B 0.66(4) 8_556
C60B C63B 0.78(5) 5_556
C60B C62B 0.80(4) 5_556
C60B C28B 0.88(3) 8_556
C60B C51B 0.88(3) 6_556
C60B C66B 0.91(4) 7_556
C60B C48B 0.93(3) 6_556
C60B C44B 1.09(4) 7_556
C60B C31B 1.17(3) 4
C60B C12B 1.20(3) 4
C61B C45B 0.52(4) 7_556
C61B C23B 0.62(3) 2
C61B C30B 0.70(3) 8_556
C61B C63B 0.76(4) 5_556
C61B C14B 0.81(3) 4
C61B C21B 0.86(3) 2
C61B C13B 0.89(3) 4
C61B C24B 0.90(3) 6_556
C61B C54B 0.98(4) 7_556
C61B C31B 0.99(4) 8_556
C61B C64B 1.09(4) 5_556
C61B C26B 1.12(3) 6_556
C62B C51B 0.42(4) 2
C62B C31B 0.44(4) 8_556
C62B C55B 0.45(3) 3
C62B C24B 0.66(4) 6_556
C62B C53B 0.69(3) 7_556
C62B C60B 0.80(4) 5_556
C62B C28B 0.82(3) 4
C62B C59B 0.89(4) 5_556
C62B C54B 0.96(3) 7_556
C62B C23B 1.03(4) 2
C62B C13B 1.06(5) 8_556
C62B C30B 1.15(3) 4
C63B C30B 0.28(3) 4
C63B C13B 0.35(4) 8_556
C63B C21B 0.61(3) 6_556
C63B C61B 0.76(4) 5_556
C63B C45B 0.77(3) 3
C63B C60B 0.78(5) 5_556
C63B C44B 0.86(3) 3
C63B C58B 0.93(4) 7_556
C63B C53B 0.94(4) 7_556
C63B C14B 1.03(4) 8_556
C63B C49B 1.13(3) 2
C63B C23B 1.15(3) 6_556
C64B C29B 0.59(3) 8_556
C64B C56B 0.65(4) 7_556
C64B C24B 0.81(3) 2
C64B C46B 0.82(3) 3
C64B C26B 0.82(4) 2
C64B C14B 0.84(3) 8_556
C64B C55B 1.02(4) 7_556
C64B C70B 1.06(3) 4
C64B C45B 1.06(3) 3
C64B C10B 1.09(4) 5_556
C64B C61B 1.09(4) 5_556
C64B C31B 1.21(3) 4
C65B C27B 0.31(3) 2
C65B C33B 0.37(4) 4
C65B C22B 0.50(3) 6_556
C65B C11B 0.55(4) 5_556
C65B C46B 0.77(3) 3
C65B C47B 0.81(3) 3
C65B C16B 0.86(3) 8_556
C65B C57B 0.90(4) 7_556
C65B C52B 0.93(3) 6_556
C65B C10B 1.05(4) 5_556
C65B C15B 1.06(3) 8_556
C65B C56B 1.08(4) 7_556
C66B C28B 0.56(3) 2
C66B C48B 0.66(3) 3
C66B C12B 0.76(3) 5_556
C66B C53B 0.80(4) 6_556
C66B C16B 0.81(3) 8_556
C66B C60B 0.91(4) 7_556
C66B C52B 0.95(4) 6_556
C66B C51B 0.96(3) 3
C66B C25B 0.98(3) 8_556
C66B C11B 1.00(3) 5_556
C66B C59B 1.07(4) 7_556
C66B C34B 1.09(3) 4
C67B C43B 0.57(3) 3
C67B C19B 0.61(3) 6_556
C67B C15B 0.61(3) 8_556
C67B C9B 0.72(4) 5_556
C67B C2B 0.83(3) 8_556
C67B C7B 0.83(4) 7_556
C67B C40B 0.90(5) 2
C67B C69B 0.94(4) 2
C67B C4B 1.01(4) 5_556
C67B C57B 1.04(4) 7_556
C67B C22B 1.14(3) 6_556
C67B C47B 1.17(3) 3
C68B C49B 0.39(4) 2
C68B C58B 0.44(4) 7_556
C68B C17B 0.58(3) 6_556
C68B C32B 0.65(3) 4
C68B C9B 0.66(4) 5_556
C68B C8B 0.77(4) 5_556
C68B C44B 0.81(4) 3
C68B C42B 0.83(3) 3
C68B C36B 0.97(3) 4
C68B C20B 1.04(3) 7_556
C68B C21B 1.14(3) 6_556
C68B C40B 1.20(4) 2
C69B C7B 0.31(3) 8_556
C69B C35B 0.33(4) 3
C69B C19B 0.35(4) 5_556
C69B C43B 0.75(3) 4
C69B C41B 0.79(4) 2
C69B C3B 0.85(3) 6_556
C69B C67B 0.94(4) 2
C69B C4B 0.95(4) 6_556
C69B C47B 1.05(4) 4
C69B C20B 1.07(3) 5_556
C69B C6B 1.18(4) 8_556
C69B C37B 1.23(3) 3
C70B C29B 0.49(4) 6_556
C70B C59B 0.56(3) 3
C70B C50B 0.58(3) 7_556
C70B C25B 0.69(3) 4
C70B C50B 0.82(3) 2
C70B C34B 0.83(4) 8_556
C70B C56B 0.91(4) 5_556
C70B C52B 1.01(3) 2
C70B C55B 1.03(3) 5_556
C70B C64B 1.06(3) 3
C70B C51B 1.06(3) 7_556
C70B C28B 1.11(5) 6_556
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
C6 C1 C2 C2 176.3(5) . 7
C6 C1 C2 C3 0.5(9) . .
C2 C2 C3 C4 -177.7(6) 7 .
C1 C2 C3 C4 -2.0(9) . .
C2 C2 C3 C7 5.4(10) 7 .
C1 C2 C3 C7 -178.9(6) . .
C7 C3 C4 C5 -177.0(6) . .
C2 C3 C4 C5 5.8(11) . .
C3 C4 C5 C6 -7.3(10) . .
C3 C4 C5 C8 174.8(7) . .
C2 C1 C6 C5 -2.0(8) . .
C2 C1 C6 C6 -168.4(6) . 6
C4 C5 C6 C1 4.6(7) . .
C8 C5 C6 C1 -177.4(5) . .
C4 C5 C6 C6 171.7(5) . 6
C8 C5 C6 C6 -10.3(8) . 6
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 0.076 0.594 -0.001 3333 1136 ' '
2 0.750 0.750 0.250 25 8 ' '
3 0.250 0.250 0.750 25 8 ' '
