#------------------------------------------------------------------------------
#$Date: 2023-04-29 01:53:07 +0300 (Sat, 29 Apr 2023) $
#$Revision: 282912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712890.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_7712890
loop_
_publ_author_name
'Brotsman, Victor A.'
'Tamm, Nadezhda B.'
'Ioffe, Ilya N.'
'Eliseev, Andrei A.'
'Goryunkov, Alexey A.'
'Lyssenko, Konstantin A.'
'Troyanov, Sergey I.'
_publ_section_title
;
 Dimeric and 1D polymeric low-chlorinated C₆₀ fullerenes,
 (C₆₀Cl₅)₂ and
 (C₆₀Cl₄)<sub>∞</sub>.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00887h
_journal_year                    2023
_chemical_formula_sum            'C120 Cl10'
_chemical_formula_weight         1795.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-10 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4815(9)
_cell_length_b                   11.2123(6)
_cell_length_c                   28.9836(18)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.21
_cell_volume                     6331.0(6)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      106(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            55336
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         2.091
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.995
_exptl_transmission_factor_min   0.930
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         19172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0530
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                15076
_reflns_number_total             19172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00887h2.cif
_cod_data_source_block           (c60cL5)2b
_cod_database_code               7712890
_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_min   0.950
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
Cl1 Cl 0.53864(7) 0.02268(12) 0.59074(5) 0.0142(3) Uani 0.861(4) 1 d . . P . .
Cl1B Cl 0.5379(4) 0.0592(9) 0.5453(4) 0.023(3) Uani 0.139(4) 1 d . . P . .
Cl2 Cl 0.43407(6) 0.01797(10) 0.70793(5) 0.0138(2) Uani 1 1 d . . . . .
Cl3 Cl 0.64618(5) 0.14644(10) 0.64631(4) 0.0153(2) Uani 1 1 d . . . . .
Cl4 Cl 0.59682(6) 0.24822(11) 0.49528(4) 0.0179(2) Uani 1 1 d . . . . .
Cl5 Cl 0.27216(6) 0.06452(11) 0.60252(4) 0.0186(2) Uani 1 1 d . . . . .
C1 C 0.5135(2) 0.1747(4) 0.60803(17) 0.0154(9) Uani 1 1 d . . . . .
C2 C 0.4950(2) 0.2347(4) 0.56228(17) 0.0145(9) Uani 1 1 d . . . . .
C3 C 0.4266(2) 0.2297(4) 0.55730(17) 0.0127(9) Uani 1 1 d . . . . .
C4 C 0.3948(2) 0.1847(4) 0.59958(16) 0.0108(8) Uani 1 1 d . . . . .
C5 C 0.4443(2) 0.1630(4) 0.63116(16) 0.0105(8) Uani 1 1 d . . . . .
C6 C 0.4321(2) 0.1653(4) 0.68199(16) 0.0101(8) Uani 1 1 d . . . . .
C7 C 0.4837(2) 0.2482(4) 0.70430(16) 0.0109(8) Uani 1 1 d . . . . .
C8 C 0.5438(2) 0.2807(4) 0.68421(17) 0.0123(9) Uani 1 1 d . . . . .
C9 C 0.5709(2) 0.2379(4) 0.63748(16) 0.0121(9) Uani 1 1 d . . . . .
C10 C 0.5943(2) 0.3543(4) 0.61626(17) 0.0110(8) Uani 1 1 d . . . . .
C11 C 0.5824(2) 0.3909(4) 0.57205(17) 0.0103(8) Uani 1 1 d . . . . .
C12 C 0.5407(2) 0.3190(4) 0.53715(16) 0.0104(8) Uani 1 1 d . . . . .
C13 C 0.4961(2) 0.4177(5) 0.51542(16) 0.0129(9) Uani 1 1 d . . . . .
C14 C 0.4268(2) 0.4064(5) 0.50844(17) 0.0149(9) Uani 1 1 d . . . . .
C15 C 0.3866(2) 0.2950(5) 0.52101(16) 0.0138(9) Uani 1 1 d . . . . .
C16 C 0.3231(2) 0.3496(4) 0.54382(17) 0.0132(9) Uani 1 1 d . . . . .
C17 C 0.2926(2) 0.3074(4) 0.58344(17) 0.0114(9) Uani 1 1 d . . . . .
C18 C 0.3207(2) 0.2017(4) 0.61096(16) 0.0103(8) Uani 1 1 d . . . . .
C19 C 0.3140(2) 0.2454(4) 0.66025(17) 0.0102(9) Uani 1 1 d . . . . .
C20 C 0.3646(2) 0.2291(4) 0.69234(16) 0.0107(8) Uani 1 1 d . . . . .
C21 C 0.3762(2) 0.3187(4) 0.72675(16) 0.0115(9) Uani 1 1 d . . . . .
C22 C 0.4485(2) 0.3308(4) 0.73446(16) 0.0100(9) Uani 1 1 d . . . . .
C23 C 0.4769(2) 0.4410(4) 0.74551(16) 0.0128(9) Uani 1 1 d . . . . .
C24 C 0.5404(2) 0.4755(5) 0.72416(17) 0.0116(9) Uani 1 1 d . . . . .
C25 C 0.5725(2) 0.3975(4) 0.69377(17) 0.0119(9) Uani 1 1 d . . . . .
C26 C 0.6034(2) 0.4411(4) 0.65171(19) 0.0107(9) Uani 1 1 d . . . . .
C27 C 0.6015(2) 0.5626(4) 0.64197(19) 0.0115(10) Uani 1 1 d . . . . .
C28 C 0.5883(2) 0.6007(4) 0.59550(18) 0.0123(9) Uani 1 1 d . . . . .
C29 C 0.5777(2) 0.5153(4) 0.5615(2) 0.0112(10) Uani 1 1 d . . . . .
C30 C 0.5246(2) 0.5320(5) 0.52707(17) 0.0126(9) Uani 1 1 d . . . . .
C31 C 0.4833(2) 0.6333(4) 0.52915(17) 0.0132(9) Uani 1 1 d . . . . .
C32 C 0.4109(2) 0.6217(5) 0.52111(18) 0.0149(10) Uani 1 1 d . . . . .
C33 C 0.3840(3) 0.5101(5) 0.5121(2) 0.0160(12) Uani 1 1 d . . . . .
C34 C 0.3195(2) 0.4745(5) 0.53312(18) 0.0153(10) Uani 1 1 d . . . . .
C35 C 0.2849(2) 0.5535(5) 0.56220(17) 0.0159(10) Uani 1 1 d . . . . .
C36 C 0.2542(3) 0.5089(4) 0.6035(2) 0.0146(11) Uani 1 1 d . . . . .
C37 C 0.2595(2) 0.3882(4) 0.61417(17) 0.0122(9) Uani 1 1 d . . . . .
C38 C 0.2726(2) 0.3505(4) 0.66155(17) 0.0114(9) Uani 1 1 d . . . . .
C39 C 0.2808(2) 0.4349(4) 0.69551(18) 0.0119(9) Uani 1 1 d . . . . .
C40 C 0.3340(2) 0.4200(4) 0.72923(16) 0.0102(8) Uani 1 1 d . . . . .
C41 C 0.3633(2) 0.5349(4) 0.73986(17) 0.0132(9) Uani 1 1 d . . . . .
C42 C 0.4333(2) 0.5454(4) 0.74792(17) 0.0137(9) Uani 1 1 d . . . . .
C43 C 0.4706(2) 0.6443(4) 0.72816(18) 0.0149(10) Uani 1 1 d . . . . .
C44 C 0.5375(2) 0.6011(4) 0.71320(18) 0.0144(9) Uani 1 1 d . . . . .
C45 C 0.5674(2) 0.6438(4) 0.67329(17) 0.0132(9) Uani 1 1 d . . . . .
C46 C 0.5322(2) 0.7328(4) 0.64560(19) 0.0156(9) Uani 1 1 d . . . . .
C47 C 0.5449(2) 0.7055(4) 0.59740(17) 0.0137(9) Uani 1 1 d . . . . .
C48 C 0.4937(2) 0.7219(4) 0.56472(18) 0.0152(10) Uani 1 1 d . . . . .
C49 C 0.4267(2) 0.7644(4) 0.5789(2) 0.0176(10) Uani 1 1 d . . . . .
C50 C 0.3759(2) 0.7034(4) 0.55242(18) 0.0166(10) Uani 1 1 d . . . . .
C51 C 0.3138(2) 0.6696(5) 0.5719(2) 0.0187(10) Uani 1 1 d . . . . .
C52 C 0.3009(2) 0.6968(4) 0.62014(19) 0.0178(10) Uani 1 1 d . . . . .
C53 C 0.2636(2) 0.5971(4) 0.63983(18) 0.0158(10) Uani 1 1 d . . . . .
C54 C 0.2766(2) 0.5610(5) 0.6847(2) 0.0146(11) Uani 1 1 d . . . . .
C55 C 0.3275(2) 0.6232(4) 0.71229(19) 0.0154(10) Uani 1 1 d . . . . .
C56 C 0.3637(3) 0.7186(4) 0.69317(18) 0.0162(10) Uani 1 1 d . . . . .
C57 C 0.4369(3) 0.7289(4) 0.70163(19) 0.0171(10) Uani 1 1 d . . . . .
C58 C 0.4678(3) 0.7736(4) 0.65926(19) 0.0181(10) Uani 1 1 d . . . . .
C59 C 0.4142(3) 0.7905(4) 0.62525(19) 0.0178(10) Uani 1 1 d . . . . .
C60 C 0.3501(3) 0.7562(4) 0.64634(19) 0.0180(10) Uani 1 1 d . . . . .
Cl1A Cl 0.21395(7) 0.48197(12) 0.40673(6) 0.0153(4) Uani 0.844(4) 1 d . . P . .
Cl1C Cl 0.2167(4) 0.4451(6) 0.4525(3) 0.016(2) Uani 0.156(4) 1 d . . P . .
Cl2A Cl 0.31851(6) 0.48746(10) 0.29014(5) 0.0143(3) Uani 1 1 d . . . . .
Cl3A Cl 0.10949(5) 0.35513(10) 0.34946(4) 0.0155(2) Uani 1 1 d . . . . .
Cl4A Cl 0.15800(6) 0.25541(12) 0.50266(4) 0.0198(2) Uani 1 1 d . . . . .
Cl5A Cl 0.48089(6) 0.44758(11) 0.39547(4) 0.0190(2) Uani 1 1 d . . . . .
C1A C 0.2404(2) 0.3304(4) 0.38978(17) 0.0158(10) Uani 1 1 d . . . . .
C2A C 0.2591(3) 0.2732(5) 0.43550(17) 0.0163(10) Uani 1 1 d . . . . .
C3A C 0.3288(2) 0.2798(4) 0.44098(17) 0.0131(9) Uani 1 1 d . . . . .
C4A C 0.3594(2) 0.3231(4) 0.39874(16) 0.0107(8) Uani 1 1 d . . . . .
C5A C 0.3100(2) 0.3426(4) 0.36668(17) 0.0140(9) Uani 1 1 d . . . . .
C6A C 0.3227(2) 0.3402(4) 0.31594(17) 0.0115(9) Uani 1 1 d . . . . .
C7A C 0.2721(2) 0.2550(4) 0.29356(17) 0.0123(9) Uani 1 1 d . . . . .
C8A C 0.2124(2) 0.2202(4) 0.31403(17) 0.0130(9) Uani 1 1 d . . . . .
C9A C 0.1848(2) 0.2643(4) 0.35981(17) 0.0118(9) Uani 1 1 d . . . . .
C10A C 0.1618(2) 0.1479(4) 0.38204(17) 0.0116(9) Uani 1 1 d . . . . .
C11A C 0.1735(2) 0.1132(4) 0.42623(17) 0.0112(9) Uani 1 1 d . . . . .
C12A C 0.2147(2) 0.1863(4) 0.46093(16) 0.0129(9) Uani 1 1 d . . . . .
C13A C 0.2598(2) 0.0897(4) 0.48265(17) 0.0134(9) Uani 1 1 d . . . . .
C14A C 0.3286(2) 0.1019(5) 0.49031(18) 0.0139(10) Uani 1 1 d . . . . .
C15A C 0.3687(2) 0.2151(4) 0.47769(17) 0.0139(9) Uani 1 1 d . . . . .
C16A C 0.4326(2) 0.1623(5) 0.45507(17) 0.0138(9) Uani 1 1 d . . . . .
C17A C 0.4627(2) 0.2061(4) 0.41546(17) 0.0132(9) Uani 1 1 d . . . . .
C18A C 0.4339(2) 0.3089(4) 0.38742(16) 0.0112(9) Uani 1 1 d . . . . .
C19A C 0.4412(2) 0.2649(4) 0.33817(16) 0.0107(9) Uani 1 1 d . . . . .
C20A C 0.3909(2) 0.2778(4) 0.30607(16) 0.0092(8) Uani 1 1 d . . . . .
C21A C 0.3811(2) 0.1872(4) 0.27129(16) 0.0109(9) Uani 1 1 d . . . . .
C22A C 0.3080(2) 0.1740(4) 0.26354(17) 0.0141(9) Uani 1 1 d . . . . .
C23A C 0.2815(2) 0.0624(4) 0.25335(16) 0.0134(9) Uani 1 1 d . . . . .
C24A C 0.2174(2) 0.0267(5) 0.27455(19) 0.0157(10) Uani 1 1 d . . . . .
C25A C 0.1850(2) 0.1044(4) 0.30492(18) 0.0132(9) Uani 1 1 d . . . . .
C26A C 0.1545(2) 0.0594(5) 0.34643(19) 0.0117(10) Uani 1 1 d . . . . .
C27A C 0.1570(2) -0.0618(4) 0.35645(19) 0.0126(10) Uani 1 1 d . . . . .
C28A C 0.1706(2) -0.0978(4) 0.40334(17) 0.0117(9) Uani 1 1 d . . . . .
C29A C 0.1799(2) -0.0113(4) 0.4371(2) 0.0107(10) Uani 1 1 d . . . . .
C30A C 0.2330(2) -0.0255(5) 0.47174(17) 0.0129(9) Uani 1 1 d . . . . .
C31A C 0.2749(2) -0.1255(4) 0.47023(18) 0.0158(10) Uani 1 1 d . . . . .
C32A C 0.3472(2) -0.1117(5) 0.47817(18) 0.0173(10) Uani 1 1 d . . . . .
C33A C 0.3730(3) 0.0012(4) 0.4867(2) 0.0152(12) Uani 1 1 d . . . . .
C34A C 0.4373(2) 0.0389(5) 0.46575(17) 0.0161(10) Uani 1 1 d . . . . .
C35A C 0.4726(2) -0.0403(5) 0.43732(18) 0.0154(10) Uani 1 1 d . . . . .
C36A C 0.5029(3) 0.0042(4) 0.3955(2) 0.0143(11) Uani 1 1 d . . . . .
C37A C 0.4972(2) 0.1247(4) 0.38493(17) 0.0131(9) Uani 1 1 d . . . . .
C38A C 0.4841(2) 0.1598(4) 0.33764(17) 0.0119(9) Uani 1 1 d . . . . .
C39A C 0.4770(2) 0.0747(4) 0.30341(19) 0.0131(10) Uani 1 1 d . . . . .
C40A C 0.4237(2) 0.0892(4) 0.26921(17) 0.0122(9) Uani 1 1 d . . . . .
C41A C 0.3960(2) -0.0274(5) 0.25953(18) 0.0142(9) Uani 1 1 d . . . . .
C42A C 0.3257(2) -0.0405(4) 0.25145(17) 0.0141(9) Uani 1 1 d . . . . .
C43A C 0.2891(3) -0.1415(5) 0.27121(19) 0.0174(11) Uani 1 1 d . . . . .
C44A C 0.2216(2) -0.0997(4) 0.28526(17) 0.0145(9) Uani 1 1 d . . . . .
C45A C 0.1924(2) -0.1432(4) 0.32567(18) 0.0142(9) Uani 1 1 d . . . . .
C46A C 0.2278(3) -0.2291(4) 0.35384(18) 0.0158(10) Uani 1 1 d . . . . .
C47A C 0.2146(2) -0.2020(4) 0.40195(18) 0.0164(10) Uani 1 1 d . . . . .
C48A C 0.2658(2) -0.2153(4) 0.43446(19) 0.0164(10) Uani 1 1 d . . . . .
C49A C 0.3332(2) -0.2572(4) 0.4206(2) 0.0169(10) Uani 1 1 d . . . . .
C50A C 0.3830(3) -0.1918(4) 0.44774(19) 0.0187(11) Uani 1 1 d . . . . .
C51A C 0.4450(2) -0.1581(5) 0.4278(2) 0.0183(11) Uani 1 1 d . . . . .
C52A C 0.4587(2) -0.1854(4) 0.37980(19) 0.0183(10) Uani 1 1 d . . . . .
C53A C 0.4948(2) -0.0854(4) 0.35999(19) 0.0169(10) Uani 1 1 d . . . . .
C54A C 0.4823(2) -0.0507(4) 0.31468(19) 0.0155(10) Uani 1 1 d . . . . .
C55A C 0.4312(2) -0.1136(4) 0.28743(19) 0.0163(10) Uani 1 1 d . . . . .
C56A C 0.3968(3) -0.2109(4) 0.30666(19) 0.0182(10) Uani 1 1 d . . . . .
C57A C 0.3240(3) -0.2243(4) 0.29855(18) 0.0170(10) Uani 1 1 d . . . . .
C58A C 0.2925(3) -0.2683(4) 0.34078(19) 0.0175(10) Uani 1 1 d . . . . .
C59A C 0.3462(3) -0.2832(4) 0.3748(2) 0.0188(10) Uani 1 1 d . . . . .
C60A C 0.4110(3) -0.2475(4) 0.3536(2) 0.0181(10) 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 0.0033 0.0016 '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
_geom_angle_publ_flag
Cl1B Cl1 C1 89.0(4) . . ?
Cl1 Cl1B C2 93.2(5) . . ?
C5 C1 C2 102.2(4) . . ?
C5 C1 C9 115.6(4) . . ?
C2 C1 C9 116.1(4) . . ?
C5 C1 Cl1 106.1(3) . . ?
C2 C1 Cl1 103.5(3) . . ?
C9 C1 Cl1 112.0(3) . . ?
C3 C2 C12 124.6(5) . . ?
C3 C2 C1 108.0(4) . . ?
C12 C2 C1 124.2(4) . . ?
C3 C2 Cl1B 108.5(4) . . ?
C12 C2 Cl1B 103.4(4) . . ?
C1 C2 Cl1B 73.2(4) . . ?
C2 C3 C4 110.2(4) . . ?
C2 C3 C15 124.9(4) . . ?
C4 C3 C15 122.3(4) . . ?
C5 C4 C3 109.1(4) . . ?
C5 C4 C18 124.3(4) . . ?
C3 C4 C18 123.4(4) . . ?
C4 C5 C6 123.4(4) . . ?
C4 C5 C1 108.7(4) . . ?
C6 C5 C1 125.3(4) . . ?
C5 C6 C7 109.1(4) . . ?
C5 C6 C20 109.9(4) . . ?
C7 C6 C20 101.6(4) . . ?
C5 C6 Cl2 112.9(3) . . ?
C7 C6 Cl2 111.6(3) . . ?
C20 C6 Cl2 111.3(3) . . ?
C8 C7 C22 119.7(4) . . ?
C8 C7 C6 123.7(4) . . ?
C22 C7 C6 109.7(4) . . ?
C7 C8 C25 119.5(4) . . ?
C7 C8 C9 126.3(4) . . ?
C25 C8 C9 108.6(4) . . ?
C10 C9 C8 101.1(4) . . ?
C10 C9 C1 112.4(4) . . ?
C8 C9 C1 112.1(4) . . ?
C10 C9 Cl3 107.6(3) . . ?
C8 C9 Cl3 109.4(3) . . ?
C1 C9 Cl3 113.4(3) . . ?
C11 C10 C26 119.4(4) . . ?
C11 C10 C9 126.2(4) . . ?
C26 C10 C9 109.5(4) . . ?
C10 C11 C29 120.3(4) . . ?
C10 C11 C12 123.5(4) . . ?
C29 C11 C12 109.8(4) . . ?
C2 C12 C11 109.2(4) . . ?
C2 C12 C13 108.6(4) . . ?
C11 C12 C13 101.0(4) . . ?
C2 C12 Cl4 114.2(3) . . ?
C11 C12 Cl4 110.7(3) . . ?
C13 C12 Cl4 112.3(3) . . ?
C14 C13 C30 119.8(4) . . ?
C14 C13 C12 123.3(5) . . ?
C30 C13 C12 109.1(4) . . ?
C13 C14 C33 119.1(5) . . ?
C13 C14 C15 123.3(5) . . ?
C33 C14 C15 110.4(4) . . ?
C3 C15 C14 107.5(4) . . ?
C3 C15 C16 108.2(4) . . ?
C14 C15 C16 101.0(4) . . ?
C3 C15 C15A 113.3(4) . . ?
C14 C15 C15A 112.9(3) . . ?
C16 C15 C15A 113.0(3) . . ?
C17 C16 C34 119.7(5) . . ?
C17 C16 C15 124.8(4) . . ?
C34 C16 C15 109.6(4) . . ?
C16 C17 C37 119.9(4) . . ?
C16 C17 C18 123.1(4) . . ?
C37 C17 C18 109.2(4) . . ?
C4 C18 C19 109.4(4) . . ?
C4 C18 C17 109.2(4) . . ?
C19 C18 C17 102.2(4) . . ?
C4 C18 Cl5 111.4(3) . . ?
C19 C18 Cl5 110.8(3) . . ?
C17 C18 Cl5 113.5(3) . . ?
C20 C19 C38 119.9(4) . . ?
C20 C19 C18 122.5(4) . . ?
C38 C19 C18 109.8(4) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 C6 123.3(4) . . ?
C21 C20 C6 109.2(4) . . ?
C40 C21 C20 120.7(4) . . ?
C40 C21 C22 119.4(4) . . ?
C20 C21 C22 109.3(4) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 C7 121.3(4) . . ?
C21 C22 C7 108.1(4) . . ?
C22 C23 C24 118.8(4) . . ?
C22 C23 C42 119.8(4) . . ?
C24 C23 C42 107.9(4) . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 C44 119.5(5) . . ?
C23 C24 C44 108.9(4) . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 C8 121.1(4) . . ?
C26 C25 C8 107.8(4) . . ?
C27 C26 C10 121.3(5) . . ?
C27 C26 C25 119.5(4) . . ?
C10 C26 C25 108.9(4) . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 C45 120.0(4) . . ?
C28 C27 C45 108.6(4) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 C47 120.0(4) . . ?
C27 C28 C47 108.1(4) . . ?
C28 C29 C11 120.7(5) . . ?
C28 C29 C30 120.4(4) . . ?
C11 C29 C30 108.6(4) . . ?
C31 C30 C13 121.0(4) . . ?
C31 C30 C29 119.2(5) . . ?
C13 C30 C29 108.8(4) . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 C48 120.7(4) . . ?
C32 C31 C48 108.4(4) . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 C50 120.6(5) . . ?
C31 C32 C50 107.5(5) . . ?
C32 C33 C14 121.8(5) . . ?
C32 C33 C34 119.9(5) . . ?
C14 C33 C34 108.1(5) . . ?
C35 C34 C16 120.8(5) . . ?
C35 C34 C33 119.7(5) . . ?
C16 C34 C33 108.5(4) . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 C51 120.1(4) . . ?
C36 C35 C51 108.3(5) . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 C53 119.4(5) . . ?
C35 C36 C53 108.4(4) . . ?
C36 C37 C17 120.9(5) . . ?
C36 C37 C38 120.2(5) . . ?
C17 C37 C38 109.0(4) . . ?
C39 C38 C19 121.4(4) . . ?
C39 C38 C37 119.6(4) . . ?
C19 C38 C37 108.2(4) . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 C54 120.7(5) . . ?
C40 C39 C54 107.5(4) . . ?
C21 C40 C39 118.8(4) . . ?
C21 C40 C41 120.2(4) . . ?
C39 C40 C41 109.1(4) . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 C55 120.4(5) . . ?
C40 C41 C55 107.6(4) . . ?
C41 C42 C43 119.5(5) . . ?
C41 C42 C23 119.9(4) . . ?
C43 C42 C23 107.8(4) . . ?
C57 C43 C42 120.4(4) . . ?
C57 C43 C44 119.1(5) . . ?
C42 C43 C44 108.3(4) . . ?
C45 C44 C24 120.4(4) . . ?
C45 C44 C43 120.8(5) . . ?
C24 C44 C43 107.1(4) . . ?
C44 C45 C27 120.1(4) . . ?
C44 C45 C46 120.1(4) . . ?
C27 C45 C46 107.6(4) . . ?
C58 C46 C47 119.8(5) . . ?
C58 C46 C45 119.6(5) . . ?
C47 C46 C45 107.8(4) . . ?
C48 C47 C28 120.0(4) . . ?
C48 C47 C46 120.4(4) . . ?
C28 C47 C46 107.9(4) . . ?
C47 C48 C31 119.7(4) . . ?
C47 C48 C49 119.8(5) . . ?
C31 C48 C49 107.7(4) . . ?
C59 C49 C50 119.7(4) . . ?
C59 C49 C48 120.0(5) . . ?
C50 C49 C48 108.3(5) . . ?
C51 C50 C49 121.1(5) . . ?
C51 C50 C32 119.3(5) . . ?
C49 C50 C32 108.1(4) . . ?
C50 C51 C35 120.3(5) . . ?
C50 C51 C52 119.0(5) . . ?
C35 C51 C52 108.1(4) . . ?
C60 C52 C53 119.9(5) . . ?
C60 C52 C51 120.5(4) . . ?
C53 C52 C51 107.6(5) . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 C36 120.2(5) . . ?
C52 C53 C36 107.6(5) . . ?
C53 C54 C39 119.8(5) . . ?
C53 C54 C55 120.1(5) . . ?
C39 C54 C55 108.2(4) . . ?
C56 C55 C41 120.0(4) . . ?
C56 C55 C54 119.6(5) . . ?
C41 C55 C54 107.6(4) . . ?
C55 C56 C60 120.2(5) . . ?
C55 C56 C57 119.3(5) . . ?
C60 C56 C57 108.4(4) . . ?
C43 C57 C56 120.3(5) . . ?
C43 C57 C58 120.4(4) . . ?
C56 C57 C58 106.9(5) . . ?
C46 C58 C59 119.9(5) . . ?
C46 C58 C57 119.9(5) . . ?
C59 C58 C57 108.7(4) . . ?
C49 C59 C60 120.3(5) . . ?
C49 C59 C58 120.0(4) . . ?
C60 C59 C58 107.5(5) . . ?
C52 C60 C59 119.4(5) . . ?
C52 C60 C56 119.9(4) . . ?
C59 C60 C56 108.4(5) . . ?
Cl1C Cl1A C1A 88.3(3) . . ?
Cl1A Cl1C C2A 93.6(4) . . ?
C2A C1A C5A 102.0(4) . . ?
C2A C1A C9A 116.6(4) . . ?
C5A C1A C9A 114.4(4) . . ?
C2A C1A Cl1A 103.0(3) . . ?
C5A C1A Cl1A 106.5(3) . . ?
C9A C1A Cl1A 112.9(3) . . ?
C3A C2A C12A 123.4(5) . . ?
C3A C2A C1A 108.5(4) . . ?
C12A C2A C1A 124.5(4) . . ?
C3A C2A Cl1C 107.8(4) . . ?
C12A C2A Cl1C 104.4(4) . . ?
C1A C2A Cl1C 74.3(3) . . ?
C2A C3A C4A 109.2(4) . . ?
C2A C3A C15A 124.6(4) . . ?
C4A C3A C15A 123.3(4) . . ?
C5A C4A C3A 110.0(4) . . ?
C5A C4A C18A 123.7(4) . . ?
C3A C4A C18A 123.3(4) . . ?
C4A C5A C6A 123.7(4) . . ?
C4A C5A C1A 108.5(4) . . ?
C6A C5A C1A 125.5(4) . . ?
C5A C6A C7A 109.0(4) . . ?
C5A C6A C20A 109.7(4) . . ?
C7A C6A C20A 101.3(4) . . ?
C5A C6A Cl2A 112.5(3) . . ?
C7A C6A Cl2A 111.6(3) . . ?
C20A C6A Cl2A 112.2(3) . . ?
C8A C7A C22A 119.9(4) . . ?
C8A C7A C6A 123.3(4) . . ?
C22A C7A C6A 109.8(4) . . ?
C7A C8A C25A 119.9(4) . . ?
C7A C8A C9A 126.2(4) . . ?
C25A C8A C9A 109.1(4) . . ?
C8A C9A C10A 101.2(4) . . ?
C8A C9A C1A 113.2(4) . . ?
C10A C9A C1A 111.9(4) . . ?
C8A C9A Cl3A 109.0(3) . . ?
C10A C9A Cl3A 108.3(3) . . ?
C1A C9A Cl3A 112.6(3) . . ?
C11A C10A C26A 119.7(4) . . ?
C11A C10A C9A 126.5(4) . . ?
C26A C10A C9A 108.5(4) . . ?
C10A C11A C29A 119.9(5) . . ?
C10A C11A C12A 123.8(4) . . ?
C29A C11A C12A 109.4(4) . . ?
C2A C12A C11A 109.2(4) . . ?
C2A C12A C13A 109.4(4) . . ?
C11A C12A C13A 101.2(4) . . ?
C2A C12A Cl4A 113.7(3) . . ?
C11A C12A Cl4A 110.4(3) . . ?
C13A C12A Cl4A 112.2(3) . . ?
C14A C13A C30A 119.0(4) . . ?
C14A C13A C12A 124.0(5) . . ?
C30A C13A C12A 109.8(4) . . ?
C13A C14A C33A 120.2(5) . . ?
C13A C14A C15A 122.9(5) . . ?
C33A C14A C15A 109.2(4) . . ?
C3A C15A C16A 107.7(4) . . ?
C3A C15A C14A 107.8(4) . . ?
C16A C15A C14A 101.3(4) . . ?
C3A C15A C15 113.8(4) . . ?
C16A C15A C15 112.4(3) . . ?
C14A C15A C15 113.0(4) . . ?
C17A C16A C34A 120.1(5) . . ?
C17A C16A C15A 124.4(4) . . ?
C34A C16A C15A 109.7(4) . . ?
C16A C17A C37A 119.0(5) . . ?
C16A C17A C18A 124.0(4) . . ?
C37A C17A C18A 109.0(4) . . ?
C4A C18A C19A 109.4(4) . . ?
C4A C18A C17A 108.8(4) . . ?
C19A C18A C17A 102.8(4) . . ?
C4A C18A Cl5A 111.7(3) . . ?
C19A C18A Cl5A 110.6(3) . . ?
C17A C18A Cl5A 113.2(3) . . ?
C20A C19A C38A 119.8(4) . . ?
C20A C19A C18A 122.7(4) . . ?
C38A C19A C18A 109.3(4) . . ?
C19A C20A C21A 119.9(4) . . ?
C19A C20A C6A 123.2(4) . . ?
C21A C20A C6A 109.7(4) . . ?
C40A C21A C20A 120.7(4) . . ?
C40A C21A C22A 120.3(4) . . ?
C20A C21A C22A 108.1(4) . . ?
C23A C22A C7A 121.1(4) . . ?
C23A C22A C21A 119.5(4) . . ?
C7A C22A C21A 108.6(4) . . ?
C22A C23A C42A 120.5(4) . . ?
C22A C23A C24A 118.8(5) . . ?
C42A C23A C24A 108.1(4) . . ?
C25A C24A C23A 119.1(5) . . ?
C25A C24A C44A 120.1(5) . . ?
C23A C24A C44A 108.1(4) . . ?
C24A C25A C8A 121.2(4) . . ?
C24A C25A C26A 119.9(5) . . ?
C8A C25A C26A 108.6(4) . . ?
C27A C26A C25A 120.3(5) . . ?
C27A C26A C10A 121.4(5) . . ?
C25A C26A C10A 108.5(4) . . ?
C26A C27A C28A 118.5(5) . . ?
C26A C27A C45A 120.2(5) . . ?
C28A C27A C45A 108.5(4) . . ?
C29A C28A C27A 119.5(4) . . ?
C29A C28A C47A 120.3(4) . . ?
C27A C28A C47A 107.9(4) . . ?
C28A C29A C11A 120.9(5) . . ?
C28A C29A C30A 120.3(4) . . ?
C11A C29A C30A 108.7(4) . . ?
C31A C30A C13A 121.6(4) . . ?
C31A C30A C29A 119.1(5) . . ?
C13A C30A C29A 108.3(4) . . ?
C30A C31A C32A 118.9(5) . . ?
C30A C31A C48A 120.7(4) . . ?
C32A C31A C48A 108.0(4) . . ?
C33A C32A C31A 118.9(5) . . ?
C33A C32A C50A 120.3(5) . . ?
C31A C32A C50A 108.1(5) . . ?
C32A C33A C14A 121.2(5) . . ?
C32A C33A C34A 120.2(5) . . ?
C14A C33A C34A 108.8(4) . . ?
C35A C34A C16A 121.6(5) . . ?
C35A C34A C33A 119.2(5) . . ?
C16A C34A C33A 108.5(4) . . ?
C34A C35A C36A 118.7(5) . . ?
C34A C35A C51A 120.6(4) . . ?
C36A C35A C51A 107.9(5) . . ?
C37A C36A C35A 119.5(5) . . ?
C37A C36A C53A 120.6(5) . . ?
C35A C36A C53A 108.3(4) . . ?
C36A C37A C17A 121.2(5) . . ?
C36A C37A C38A 119.1(5) . . ?
C17A C37A C38A 109.1(4) . . ?
C39A C38A C19A 120.7(4) . . ?
C39A C38A C37A 120.6(4) . . ?
C19A C38A C37A 108.3(4) . . ?
C38A C39A C40A 119.2(4) . . ?
C38A C39A C54A 120.0(5) . . ?
C40A C39A C54A 108.4(4) . . ?
C21A C40A C41A 120.3(4) . . ?
C21A C40A C39A 119.5(4) . . ?
C41A C40A C39A 107.5(4) . . ?
C42A C41A C55A 119.6(5) . . ?
C42A C41A C40A 119.7(5) . . ?
C55A C41A C40A 108.7(4) . . ?
C41A C42A C23A 119.7(4) . . ?
C41A C42A C43A 119.7(5) . . ?
C23A C42A C43A 108.3(4) . . ?
C57A C43A C44A 119.7(5) . . ?
C57A C43A C42A 120.1(5) . . ?
C44A C43A C42A 107.7(4) . . ?
C45A C44A C24A 119.9(4) . . ?
C45A C44A C43A 119.6(5) . . ?
C24A C44A C43A 107.8(4) . . ?
C44A C45A C46A 121.1(4) . . ?
C44A C45A C27A 119.5(4) . . ?
C46A C45A C27A 107.5(4) . . ?
C58A C46A C45A 119.5(5) . . ?
C58A C46A C47A 119.3(5) . . ?
C45A C46A C47A 108.7(4) . . ?
C48A C47A C46A 120.4(4) . . ?
C48A C47A C28A 119.7(5) . . ?
C46A C47A C28A 107.5(4) . . ?
C47A C48A C49A 120.0(5) . . ?
C47A C48A C31A 120.0(4) . . ?
C49A C48A C31A 108.1(4) . . ?
C59A C49A C50A 120.3(5) . . ?
C59A C49A C48A 119.9(5) . . ?
C50A C49A C48A 107.0(5) . . ?
C51A C50A C32A 120.4(5) . . ?
C51A C50A C49A 119.6(5) . . ?
C32A C50A C49A 108.9(4) . . ?
C50A C51A C52A 120.1(5) . . ?
C50A C51A C35A 119.3(5) . . ?
C52A C51A C35A 107.9(4) . . ?
C60A C52A C53A 119.9(5) . . ?
C60A C52A C51A 120.6(5) . . ?
C53A C52A C51A 107.9(5) . . ?
C54A C53A C52A 120.5(5) . . ?
C54A C53A C36A 119.8(5) . . ?
C52A C53A C36A 108.0(5) . . ?
C53A C54A C39A 119.8(5) . . ?
C53A C54A C55A 119.8(5) . . ?
C39A C54A C55A 107.4(4) . . ?
C56A C55A C41A 121.4(5) . . ?
C56A C55A C54A 119.4(5) . . ?
C41A C55A C54A 107.9(4) . . ?
C55A C56A C57A 119.1(5) . . ?
C55A C56A C60A 120.3(5) . . ?
C57A C56A C60A 108.1(4) . . ?
C43A C57A C56A 120.0(5) . . ?
C43A C57A C58A 119.8(4) . . ?
C56A C57A C58A 108.2(5) . . ?
C46A C58A C59A 120.5(5) . . ?
C46A C58A C57A 120.4(5) . . ?
C59A C58A C57A 107.8(4) . . ?
C49A C59A C58A 119.8(4) . . ?
C49A C59A C60A 120.3(5) . . ?
C58A C59A C60A 107.9(5) . . ?
C52A C60A C56A 120.0(5) . . ?
C52A C60A C59A 119.1(5) . . ?
C56A C60A C59A 108.0(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
Cl1 Cl1B 1.380(10) . ?
Cl1 C1 1.843(5) . ?
Cl1B C2 2.194(10) . ?
Cl2 C6 1.815(4) . ?
Cl3 C9 1.807(4) . ?
Cl4 C12 1.815(4) . ?
Cl5 C18 1.821(4) . ?
C1 C5 1.512(6) . ?
C1 C2 1.530(7) . ?
C1 C9 1.575(7) . ?
C2 C3 1.341(6) . ?
C2 C12 1.489(6) . ?
C3 C4 1.463(6) . ?
C3 C15 1.500(7) . ?
C4 C5 1.352(6) . ?
C4 C18 1.494(6) . ?
C5 C6 1.493(6) . ?
C6 C7 1.514(6) . ?
C6 C20 1.528(6) . ?
C7 C8 1.357(6) . ?
C7 C22 1.446(6) . ?
C8 C25 1.450(6) . ?
C8 C9 1.531(7) . ?
C9 C10 1.513(6) . ?
C10 C11 1.365(7) . ?
C10 C26 1.427(7) . ?
C11 C29 1.430(6) . ?
C11 C12 1.528(6) . ?
C12 C13 1.542(7) . ?
C13 C14 1.372(6) . ?
C13 C30 1.437(7) . ?
C14 C33 1.436(7) . ?
C14 C15 1.519(7) . ?
C15 C16 1.531(6) . ?
C15 C15A 1.581(6) . ?
C16 C17 1.377(6) . ?
C16 C34 1.435(7) . ?
C17 C37 1.425(7) . ?
C17 C18 1.530(6) . ?
C18 C19 1.516(6) . ?
C19 C20 1.366(6) . ?
C19 C38 1.429(6) . ?
C20 C21 1.433(7) . ?
C21 C40 1.403(6) . ?
C21 C22 1.434(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.436(6) . ?
C23 C42 1.448(7) . ?
C24 C25 1.390(7) . ?
C24 C44 1.445(7) . ?
C25 C26 1.445(7) . ?
C26 C27 1.391(8) . ?
C27 C28 1.436(7) . ?
C27 C45 1.447(7) . ?
C28 C29 1.389(7) . ?
C28 C47 1.447(6) . ?
C29 C30 1.449(7) . ?
C30 C31 1.393(7) . ?
C31 C32 1.437(7) . ?
C31 C48 1.445(7) . ?
C32 C33 1.381(7) . ?
C32 C50 1.459(7) . ?
C33 C34 1.451(7) . ?
C34 C35 1.397(7) . ?
C35 C36 1.430(8) . ?
C35 C51 1.445(7) . ?
C36 C37 1.392(6) . ?
C36 C53 1.455(8) . ?
C37 C38 1.459(7) . ?
C38 C39 1.375(7) . ?
C39 C40 1.435(7) . ?
C39 C54 1.450(7) . ?
C40 C41 1.442(6) . ?
C41 C42 1.389(6) . ?
C41 C55 1.451(7) . ?
C42 C43 1.445(7) . ?
C43 C57 1.388(7) . ?
C43 C44 1.456(6) . ?
C44 C45 1.381(7) . ?
C45 C46 1.453(7) . ?
C46 C58 1.393(7) . ?
C46 C47 1.451(7) . ?
C47 C48 1.389(7) . ?
C48 C49 1.448(7) . ?
C49 C59 1.396(8) . ?
C49 C50 1.428(7) . ?
C50 C51 1.388(7) . ?
C51 C52 1.452(8) . ?
C52 C60 1.392(7) . ?
C52 C53 1.450(7) . ?
C53 C54 1.386(8) . ?
C54 C55 1.452(7) . ?
C55 C56 1.396(7) . ?
C56 C60 1.446(7) . ?
C56 C57 1.450(7) . ?
C57 C58 1.456(7) . ?
C58 C59 1.448(7) . ?
C59 C60 1.442(7) . ?
Cl1A Cl1C 1.391(8) . ?
Cl1A C1A 1.842(5) . ?
Cl1C C2A 2.155(9) . ?
Cl2A C6A 1.815(5) . ?
Cl3A C9A 1.811(4) . ?
Cl4A C12A 1.812(5) . ?
Cl5A C18A 1.819(5) . ?
C1A C2A 1.517(7) . ?
C1A C5A 1.519(6) . ?
C1A C9A 1.573(7) . ?
C2A C3A 1.369(6) . ?
C2A C12A 1.497(7) . ?
C3A C4A 1.446(6) . ?
C3A C15A 1.503(7) . ?
C4A C5A 1.356(6) . ?
C4A C18A 1.496(6) . ?
C5A C6A 1.492(7) . ?
C6A C7A 1.518(6) . ?
C6A C20A 1.528(6) . ?
C7A C8A 1.363(6) . ?
C7A C22A 1.439(7) . ?
C8A C25A 1.428(7) . ?
C8A C9A 1.515(7) . ?
C9A C10A 1.523(6) . ?
C10A C11A 1.358(7) . ?
C10A C26A 1.439(7) . ?
C11A C29A 1.437(6) . ?
C11A C12A 1.526(6) . ?
C12A C13A 1.530(7) . ?
C13A C14A 1.366(6) . ?
C13A C30A 1.429(7) . ?
C14A C33A 1.426(7) . ?
C14A C15A 1.534(7) . ?
C15A C16A 1.528(6) . ?
C16A C17A 1.380(7) . ?
C16A C34A 1.421(7) . ?
C17A C37A 1.438(7) . ?
C17A C18A 1.518(7) . ?
C18A C19A 1.517(6) . ?
C19A C20A 1.360(6) . ?
C19A C38A 1.445(6) . ?
C20A C21A 1.444(6) . ?
C21A C40A 1.379(6) . ?
C21A C22A 1.448(6) . ?
C22A C23A 1.386(7) . ?
C23A C42A 1.442(7) . ?
C23A C24A 1.448(7) . ?
C24A C25A 1.389(7) . ?
C24A C44A 1.454(7) . ?
C25A C26A 1.434(7) . ?
C26A C27A 1.390(8) . ?
C27A C28A 1.442(7) . ?
C27A C45A 1.450(7) . ?
C28A C29A 1.388(7) . ?
C28A C47A 1.450(6) . ?
C29A C30A 1.451(7) . ?
C30A C31A 1.387(7) . ?
C31A C32A 1.436(7) . ?
C31A C48A 1.456(7) . ?
C32A C33A 1.384(7) . ?
C32A C50A 1.440(7) . ?
C33A C34A 1.456(7) . ?
C34A C35A 1.393(7) . ?
C35A C36A 1.437(7) . ?
C35A C51A 1.452(7) . ?
C36A C37A 1.389(7) . ?
C36A C53A 1.447(8) . ?
C37A C38A 1.448(7) . ?
C38A C39A 1.383(7) . ?
C39A C40A 1.444(7) . ?
C39A C54A 1.447(7) . ?
C40A C41A 1.443(7) . ?
C41A C42A 1.395(6) . ?
C41A C55A 1.435(7) . ?
C42A C43A 1.455(7) . ?
C43A C57A 1.397(8) . ?
C43A C44A 1.454(7) . ?
C44A C45A 1.390(7) . ?
C45A C46A 1.439(7) . ?
C46A C58A 1.387(7) . ?
C46A C47A 1.450(7) . ?
C47A C48A 1.380(7) . ?
C48A C49A 1.451(7) . ?
C49A C59A 1.385(8) . ?
C49A C50A 1.448(7) . ?
C50A C51A 1.392(7) . ?
C51A C52A 1.448(8) . ?
C52A C60A 1.388(8) . ?
C52A C53A 1.443(7) . ?
C53A C54A 1.391(8) . ?
C54A C55A 1.453(7) . ?
C55A C56A 1.397(7) . ?
C56A C57A 1.446(7) . ?
C56A C60A 1.446(8) . ?
C57A C58A 1.456(7) . ?
C58A C59A 1.447(8) . ?
C59A C60A 1.461(7) . ?
