#------------------------------------------------------------------------------
#$Date: 2019-11-11 23:13:34 +0200 (Mon, 11 Nov 2019) $
#$Revision: 227425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/27/1552793.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_1552793
loop_
_publ_author_name
'Chancellor, Christopher J.'
'Bowles, Faye L.'
'Franco, Jimmy U.'
'Pham, David M.'
'Rivera, Melissa'
'Sarina, Evan A.'
'Ghiassi, Kamran B.'
'Balch, Alan L.'
'Olmstead, Marilyn M.'
_publ_section_title
;
 Single-Crystal X-ray Diffraction Studies of Solvated Crystals of
 C₆₀ Reveal the Intermolecular Interactions between the
 Component Molecules.
;
_journal_issue                   50
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9626
_journal_page_last               9636
_journal_paper_doi               10.1021/acs.jpca.8b08740
_journal_volume                  122
_journal_year                    2018
_chemical_formula_moiety         'C60, C6 H6, C H2 Cl2'
_chemical_formula_sum            'C67 H8 Cl2'
_chemical_formula_weight         883.63
_chemical_name_common            C60.benzene.dichloromethane
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.503(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8431(8)
_cell_length_b                   17.1810(7)
_cell_length_c                   9.9614(4)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.5
_cell_volume                     3402.1(2)
_computing_cell_refinement       'SAINT 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23196
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.049
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0754P)²+6.6423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4160
_reflns_number_total             5192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jp8b08740_si_005.cif
_cod_data_source_block           dp15
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1552793
_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   0.932
_shelx_estimated_absorpt_t_max   0.973
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'
'-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
C1 C 0.10128(3) 0.23094(4) 0.59997(8) 0.0187(4) Uani 0.6637(16) 1 d G . P A 1
C2 C 0.07533(3) 0.24459(4) 0.45650(8) 0.0196(6) Uani 0.6637(16) 1 d G . P A 1
C3 C 0.08291(3) 0.31986(4) 0.39822(7) 0.0197(5) Uani 0.6637(16) 1 d G . P A 1
C4 C 0.11596(3) 0.37869(4) 0.48587(8) 0.0183(5) Uani 0.6637(16) 1 d G . P A 1
C5 C 0.14341(4) 0.36533(4) 0.63618(7) 0.0180(4) Uani 0.6637(16) 1 d G . P A 1
C6 C 0.13662(4) 0.29385(4) 0.69350(7) 0.0180(5) Uani 0.6637(16) 1 d G . P A 1
C7 C 0.19223(4) 0.25937(4) 0.80030(6) 0.0180(5) Uani 0.6637(16) 1 d G . P A 1
C8 C 0.19231(4) 0.17566(4) 0.77603(7) 0.0202(5) Uani 0.6637(16) 1 d G . P A 1
C9 C 0.13593(4) 0.15831(4) 0.65132(8) 0.0202(5) Uani 0.6637(16) 1 d G . P A 1
C10 C 0.14253(4) 0.10262(3) 0.55672(9) 0.0205(5) Uani 0.6637(16) 1 d G . P A 1
C11 C 0.11521(4) 0.11585(4) 0.40694(9) 0.0193(5) Uani 0.6637(16) 1 d G . P A 1
C12 C 0.08235(4) 0.18479(4) 0.35665(8) 0.0189(5) Uani 0.6637(16) 1 d G . P A 1
C13 C 0.09378(4) 0.22406(5) 0.23848(6) 0.0198(5) Uani 0.6637(16) 1 d G . P A 1
C14 C 0.09407(4) 0.30742(5) 0.26294(6) 0.0181(5) Uani 0.6637(16) 1 d G . P A 1
C15 C 0.13758(4) 0.35557(5) 0.22213(6) 0.0199(6) Uani 0.6637(16) 1 d G . P A 1
C16 C 0.17258(4) 0.41802(4) 0.31286(7) 0.0193(5) Uani 0.6637(16) 1 d G . P A 1
C17 C 0.16200(4) 0.42929(3) 0.44244(8) 0.0187(4) Uani 0.6637(16) 1 d G . P A 1
C18 C 0.21840(4) 0.44707(3) 0.56612(8) 0.0178(3) Uani 0.6637(16) 1 d G . P A 1
C19 C 0.20700(4) 0.40722(3) 0.68568(7) 0.0174(3) Uani 0.6637(16) 1 d G . P A 1
C20 C 0.26044(4) 0.37509(4) 0.78829(6) 0.0184(3) Uani 0.6637(16) 1 d G . P A 1
C21 C 0.25281(4) 0.29922(4) 0.84686(5) 0.0182(4) Uani 0.6637(16) 1 d G . P A 1
C22 C 0.31589(4) 0.25748(5) 0.87057(6) 0.0176(4) Uani 0.6637(16) 1 d G . P A 1
C23 C 0.31498(4) 0.17833(5) 0.84757(8) 0.0205(5) Uani 0.6637(16) 1 d G . P A 1
C24 C 0.25285(5) 0.13627(4) 0.79830(8) 0.0209(5) Uani 0.6637(16) 1 d G . P A 1
C25 C 0.24034(5) 0.42280(5) 0.30226(8) 0.0199(5) Uani 0.6637(16) 1 d G . P A 1
C26 C 0.29413(4) 0.43897(5) 0.41915(9) 0.0195(5) Uani 0.6637(16) 1 d G . P A 1
C27 C 0.28297(4) 0.45154(4) 0.55497(9) 0.0195(6) Uani 0.6637(16) 1 d G . P A 1
C28 C 0.33866(4) 0.41784(4) 0.66197(9) 0.0200(5) Uani 0.6637(16) 1 d G . P A 1
C29 C 0.32771(4) 0.38020(4) 0.77498(8) 0.0188(6) Uani 0.6637(16) 1 d G . P A 1
C30 C 0.36227(3) 0.30735(5) 0.82707(8) 0.0192(6) Uani 0.6637(16) 1 d G . P A 1
C31 C 0.17317(8) 0.43588(6) 0.43932(15) 0.0187(4) Uani 0.3363(16) 1 d G . P A 2
C32 C 0.21403(9) 0.44278(6) 0.57733(15) 0.0178(3) Uani 0.3363(16) 1 d G . P A 2
C33 C 0.19933(9) 0.39940(8) 0.68892(14) 0.0174(3) Uani 0.3363(16) 1 d G . P A 2
C34 C 0.14414(8) 0.35099(8) 0.65816(15) 0.0180(4) Uani 0.3363(16) 1 d G . P A 2
C35 C 0.10092(7) 0.34313(8) 0.51430(16) 0.0182(9) Uani 0.3363(16) 1 d G . P A 2
C36 C 0.11423(7) 0.38410(7) 0.40659(15) 0.0200(10) Uani 0.3363(16) 1 d G . P A
2
C37 C 0.10837(7) 0.34721(8) 0.27320(13) 0.0169(9) Uani 0.3363(16) 1 d G . P A 2
C38 C 0.16247(8) 0.37521(8) 0.22095(13) 0.0186(11) Uani 0.3363(16) 1 d G . P A
2
C39 C 0.20270(9) 0.43001(7) 0.32460(15) 0.0147(9) Uani 0.3363(16) 1 d G . P A 2
C40 C 0.27165(9) 0.43189(9) 0.35335(17) 0.0150(10) Uani 0.3363(16) 1 d G . P A
2
C41 C 0.31477(8) 0.43972(9) 0.49661(19) 0.0187(10) Uani 0.3363(16) 1 d G . P A
2
C42 C 0.28736(9) 0.44506(8) 0.60678(17) 0.0181(12) Uani 0.3363(16) 1 d G . P A
2
C43 C 0.31660(9) 0.40352(10) 0.73603(16) 0.0174(11) Uani 0.3363(16) 1 d G . P A
2
C44 C 0.26272(10) 0.37525(9) 0.78771(13) 0.0184(3) Uani 0.3363(16) 1 d G . P A
2
C45 C 0.26709(10) 0.30366(10) 0.85180(11) 0.0182(4) Uani 0.3363(16) 1 d G . P A
2
C46 C 0.20938(10) 0.25209(10) 0.82109(12) 0.0180(5) Uani 0.3363(16) 1 d G . P A
2
C47 C 0.14904(9) 0.27533(9) 0.72586(14) 0.0180(5) Uani 0.3363(16) 1 d G . P A 2
C48 C 0.10899(8) 0.22023(9) 0.62344(16) 0.0187(4) Uani 0.3363(16) 1 d G . P A 2
C49 C 0.07952(6) 0.26212(9) 0.49253(17) 0.0196(6) Uani 0.3363(16) 1 d G . P A 2
C50 C 0.07336(6) 0.22629(8) 0.36524(16) 0.0171(9) Uani 0.3363(16) 1 d G . P A 2
C51 C 0.08825(7) 0.26999(8) 0.25291(13) 0.0151(9) Uani 0.3363(16) 1 d G . P A 2
C52 C 0.12132(9) 0.21744(9) 0.18037(13) 0.0166(11) Uani 0.3363(16) 1 d G . P A
2
C53 C 0.17218(10) 0.24502(10) 0.13126(12) 0.0176(4) Uani 0.3363(16) 1 d G . P A
2
C54 C 0.19405(10) 0.32447(10) 0.15231(12) 0.0197(5) Uani 0.3363(16) 1 d G . P A
2
C55 C 0.23270(10) 0.17294(10) 0.81609(14) 0.0176(9) Uani 0.3363(16) 1 d G . P A
2
C56 C 0.19534(10) 0.12055(8) 0.71861(17) 0.0185(9) Uani 0.3363(16) 1 d G . P A
2
C57 C 0.13167(9) 0.14471(8) 0.61947(17) 0.0202(5) Uani 0.3363(16) 1 d G . P A 2
C58 C 0.12534(9) 0.10746(7) 0.48658(18) 0.0155(9) Uani 0.3363(16) 1 d G . P A 2
C59 C 0.09741(8) 0.14725(7) 0.36291(17) 0.0158(9) Uani 0.3363(16) 1 d G . P A 2
C60 C 0.12674(9) 0.14166(8) 0.24742(16) 0.0179(9) Uani 0.3363(16) 1 d G . P A 2
Cl1 Cl 0.45563(3) 0.41148(3) 1.10494(6) 0.03583(15) Uani 1 1 d . . . . .
C61 C 0.500000 0.4669(2) 1.250000 0.0706(16) Uani 1 2 d S T P . .
H61 H 0.468890 0.499851 1.277390 0.085 Uiso 1 1 d R U . . .
C62 C 0.03224(10) 0.42708(13) 0.8799(2) 0.0312(5) Uani 1 1 d . . . . .
H62 H 0.054348 0.452975 0.965560 0.037 Uiso 1 1 calc R U . . .
C63 C 0.000000 0.31071(16) 0.750000 0.0257(5) Uani 1 2 d S T P . .
H63 H -0.000001 0.255416 0.749999 0.031 Uiso 1 2 calc R U P . .
C64 C 0.02952(9) 0.35132(13) 0.8736(2) 0.0285(4) Uani 1 1 d . . . . .
H64 H 0.048655 0.322552 0.957537 0.034 Uiso 1 1 calc R U . . .
C65 C 0.000000 0.47165(17) 0.750000 0.0354(7) Uani 1 2 d S T P . .
H65 H 0.000000 0.525(2) 0.750000 0.042 Uiso 1 2 d S U P . .
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 C9 120.4 . .
C2 C1 C6 119.6 . .
C9 C1 C6 107.8 . .
C1 C2 C3 120.6 . .
C1 C2 C12 119.5 . .
C3 C2 C12 108.0 . .
C4 C3 C2 119.7 . .
C4 C3 C14 120.5 . .
C2 C3 C14 108.0 . .
C3 C4 C5 120.3 . .
C3 C4 C17 120.0 . .
C5 C4 C17 108.1 . .
C6 C5 C4 120.7 . .
C6 C5 C19 119.7 . .
C4 C5 C19 107.9 . .
C5 C6 C7 120.7 . .
C5 C6 C1 119.1 . .
C7 C6 C1 107.6 . .
C21 C7 C6 119.5 . .
C21 C7 C8 119.7 . .
C6 C7 C8 108.9 . .
C24 C8 C7 120.0 . .
C24 C8 C9 119.7 . .
C7 C8 C9 107.5 . .
C10 C9 C1 119.7 . .
C10 C9 C8 120.2 . .
C1 C9 C8 108.1 . .
C9 C10 C11 120.5 . .
C9 C10 C26 119.98(7) . 7_556
C11 C10 C26 107.67(8) . 7_556
C12 C11 C10 120.4 . .
C12 C11 C28 119.58(8) . 7_556
C10 C11 C28 108.21(8) . 7_556
C11 C12 C13 120.8 . .
C11 C12 C2 119.5 . .
C13 C12 C2 107.5 . .
C30 C13 C12 119.95(8) 7_556 .
C30 C13 C14 119.58(8) 7_556 .
C12 C13 C14 108.6 . .
C15 C14 C3 119.3 . .
C15 C14 C13 120.9 . .
C3 C14 C13 107.9 . .
C14 C15 C16 120.9 . .
C14 C15 C23 119.49(7) . 7_556
C16 C15 C23 107.46(7) . 7_556
C17 C16 C25 119.4 . .
C17 C16 C15 119.5 . .
C25 C16 C15 108.4 . .
C16 C17 C4 119.8 . .
C16 C17 C18 120.2 . .
C4 C17 C18 108.1 . .
C27 C18 C19 119.6 . .
C27 C18 C17 120.0 . .
C19 C18 C17 107.8 . .
C20 C19 C18 120.0 . .
C20 C19 C5 120.1 . .
C18 C19 C5 108.1 . .
C19 C20 C29 119.7 . .
C19 C20 C21 119.6 . .
C29 C20 C21 108.4 . .
C7 C21 C22 119.9 . .
C7 C21 C20 120.4 . .
C22 C21 C20 107.7 . .
C23 C22 C30 120.7 . .
C23 C22 C21 119.6 . .
C30 C22 C21 108.1 . .
C22 C23 C24 121.3 . .
C22 C23 C15 119.08(7) . 7_556
C24 C23 C15 107.56(8) . 7_556
C8 C24 C23 119.5 . .
C8 C24 C25 119.94(7) . 7_556
C23 C24 C25 108.68(8) . 7_556
C26 C25 C16 120.8 . .
C26 C25 C24 119.74(8) . 7_556
C16 C25 C24 107.93(8) . 7_556
C25 C26 C27 119.8 . .
C25 C26 C10 120.44(8) . 7_556
C27 C26 C10 108.04(8) . 7_556
C18 C27 C28 120.3 . .
C18 C27 C26 119.8 . .
C28 C27 C26 108.0 . .
C29 C28 C27 120.0 . .
C29 C28 C11 119.58(7) . 7_556
C27 C28 C11 108.05(7) . 7_556
C28 C29 C20 120.4 . .
C28 C29 C30 120.6 . .
C20 C29 C30 107.6 . .
C13 C30 C22 120.33(8) 7_556 .
C13 C30 C29 119.50(8) 7_556 .
C22 C30 C29 108.1 . .
C32 C31 C39 120.4 . .
C32 C31 C36 119.6 . .
C39 C31 C36 107.8 . .
C31 C32 C33 120.6 . .
C31 C32 C42 119.5 . .
C33 C32 C42 108.0 . .
C34 C33 C32 119.7 . .
C34 C33 C44 120.5 . .
C32 C33 C44 108.0 . .
C33 C34 C35 120.3 . .
C33 C34 C47 120.0 . .
C35 C34 C47 108.1 . .
C36 C35 C34 120.7 . .
C36 C35 C49 119.7 . .
C34 C35 C49 107.9 . .
C35 C36 C37 120.7 . .
C35 C36 C31 119.1 . .
C37 C36 C31 107.6 . .
C51 C37 C36 119.5 . .
C51 C37 C38 119.7 . .
C36 C37 C38 108.9 . .
C54 C38 C37 120.0 . .
C54 C38 C39 119.7 . .
C37 C38 C39 107.5 . .
C40 C39 C31 119.7 . .
C40 C39 C38 120.2 . .
C31 C39 C38 108.1 . .
C39 C40 C41 120.5 . .
C42 C41 C40 120.4 . .
C41 C42 C43 120.8 . .
C41 C42 C32 119.5 . .
C43 C42 C32 107.5 . .
C60 C43 C42 120.20(17) 7_556 .
C60 C43 C44 119.62(16) 7_556 .
C42 C43 C44 108.6 . .
C45 C44 C33 119.3 . .
C45 C44 C43 120.9 . .
C33 C44 C43 107.9 . .
C44 C45 C46 120.9 . .
C47 C46 C55 119.4 . .
C47 C46 C45 119.5 . .
C55 C46 C45 108.4 . .
C46 C47 C34 119.8 . .
C46 C47 C48 120.2 . .
C34 C47 C48 108.1 . .
C57 C48 C49 119.6 . .
C57 C48 C47 120.0 . .
C49 C48 C47 107.8 . .
C50 C49 C48 120.0 . .
C50 C49 C35 120.1 . .
C48 C49 C35 108.1 . .
C49 C50 C59 119.7 . .
C49 C50 C51 119.6 . .
C59 C50 C51 108.4 . .
C37 C51 C52 119.9 . .
C37 C51 C50 120.4 . .
C52 C51 C50 107.7 . .
C53 C52 C60 120.7 . .
C53 C52 C51 119.6 . .
C60 C52 C51 108.1 . .
C52 C53 C54 121.3 . .
C38 C54 C53 119.5 . .
C56 C55 C46 120.8 . .
C55 C56 C57 119.8 . .
C40 C56 C57 108.27(15) 7_556 .
C48 C57 C58 120.3 . .
C48 C57 C56 119.8 . .
C58 C57 C56 108.0 . .
C59 C58 C57 120.0 . .
C58 C59 C50 120.4 . .
C58 C59 C60 120.6 . .
C50 C59 C60 107.6 . .
C43 C60 C52 120.28(16) 7_556 .
C43 C60 C59 119.26(16) 7_556 .
C52 C60 C59 108.1 . .
Cl1 C61 Cl1 113.86(19) . 2_657
Cl1 C61 H61 108.8 . .
Cl1 C61 H61 108.7 2_657 .
Cl1 C61 H61 108.75(5) . 2_657
Cl1 C61 H61 108.78(5) 2_657 2_657
H61 C61 H61 107.8 . 2_657
C64 C62 C65 118.23(18) . .
C64 C62 H62 120.9 . .
C65 C62 H62 120.9 . .
C64 C63 C64 119.6(3) 2_556 .
C64 C63 H63 120.2 2_556 .
C64 C63 H63 120.2 . .
C62 C64 C63 123.1(2) . .
C62 C64 H64 118.4 . .
C63 C64 H64 118.4 . .
C62 C65 C62 117.7(2) 2_556 .
C62 C65 H65 121.17(12) 2_556 .
C62 C65 H65 121.17(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3874 .
C1 C9 1.4554 .
C1 C6 1.4718 .
C2 C3 1.4455 .
C2 C12 1.4677 .
C3 C4 1.3773 .
C3 C14 1.4506 .
C4 C5 1.4514 .
C4 C17 1.4539 .
C5 C6 1.3794 .
C5 C19 1.4577 .
C6 C7 1.4438 .
C7 C21 1.3878 .
C7 C8 1.4585 .
C8 C24 1.3898 .
C8 C9 1.4611 .
C9 C10 1.3786 .
C10 C11 1.4460 .
C10 C26 1.4562(19) 7_556
C11 C12 1.3844 .
C11 C28 1.4585(19) 7_556
C12 C13 1.4375 .
C13 C30 1.3845(19) 7_556
C13 C14 1.4525 .
C14 C15 1.3761 .
C15 C16 1.4505 .
C15 C23 1.4872(19) 7_556
C16 C17 1.3869 .
C16 C25 1.4500 .
C17 C18 1.4566 .
C18 C27 1.3856 .
C18 C19 1.4540 .
C19 C20 1.3804 .
C20 C29 1.4502 .
C20 C21 1.4563 .
C21 C22 1.4534 .
C22 C23 1.3782 .
C22 C30 1.4520 .
C23 C24 1.4344 .
C24 C25 1.4626(19) 7_556
C25 C26 1.3801 .
C26 C27 1.4561 .
C27 C28 1.4403 .
C28 C29 1.3756 .
C29 C30 1.4592 .
C31 C32 1.3874 .
C31 C39 1.4554 .
C31 C36 1.4718 .
C32 C33 1.4455 .
C32 C42 1.4678 .
C33 C34 1.3773 .
C33 C44 1.4506 .
C34 C35 1.4514 .
C34 C47 1.4539 .
C35 C36 1.3794 .
C35 C49 1.4576 .
C36 C37 1.4438 .
C37 C51 1.3877 .
C37 C38 1.4585 .
C38 C54 1.3898 .
C38 C39 1.4611 .
C39 C40 1.3786 .
C40 C41 1.4461 .
C40 C56 1.448(4) 7_556
C41 C42 1.3843 .
C41 C58 1.455(4) 7_556
C42 C43 1.4375 .
C43 C60 1.381(4) 7_556
C43 C44 1.4525 .
C44 C45 1.3761 .
C45 C46 1.4505 .
C45 C53 1.484(4) 7_556
C46 C47 1.3869 .
C46 C55 1.4500 .
C47 C48 1.4566 .
C48 C57 1.3856 .
C48 C49 1.4540 .
C49 C50 1.3804 .
C50 C59 1.4502 .
C50 C51 1.4563 .
C51 C52 1.4534 .
C52 C53 1.3782 .
C52 C60 1.4520 .
C53 C54 1.4344 .
C54 C55 1.464(4) 7_556
C55 C56 1.3801 .
C56 C57 1.4561 .
C57 C58 1.4402 .
C58 C59 1.3756 .
C59 C60 1.4592 .
Cl1 C61 1.745(2) .
C61 H61 0.9600 .
C61 H61 0.9600 2_657
C62 C64 1.304(3) .
C62 C65 1.479(3) .
C62 H62 0.9500 .
C63 C64 1.387(3) 2_556
C63 C64 1.387(3) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 H65 0.92(4) .
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
C9 C1 C2 C3 -137.6 . .
C6 C1 C2 C3 0.2 . .
C9 C1 C2 C12 0.7 . .
C6 C1 C2 C12 138.5 . .
C1 C2 C3 C4 -0.3 . .
C12 C2 C3 C4 -142.8 . .
C1 C2 C3 C14 142.9 . .
C12 C2 C3 C14 0.4 . .
C2 C3 C4 C5 0.3 . .
C14 C3 C4 C5 -138.3 . .
C2 C3 C4 C17 139.1 . .
C14 C3 C4 C17 0.5 . .
C3 C4 C5 C6 -0.3 . .
C17 C4 C5 C6 -143.4 . .
C3 C4 C5 C19 142.6 . .
C17 C4 C5 C19 -0.5 . .
C4 C5 C6 C7 137.4 . .
C19 C5 C6 C7 -1.1 . .
C4 C5 C6 C1 0.2 . .
C19 C5 C6 C1 -138.3 . .
C2 C1 C6 C5 -0.2 . .
C9 C1 C6 C5 142.3 . .
C2 C1 C6 C7 -142.4 . .
C9 C1 C6 C7 0.1 . .
C5 C6 C7 C21 0.9 . .
C1 C6 C7 C21 142.3 . .
C5 C6 C7 C8 -141.7 . .
C1 C6 C7 C8 -0.3 . .
C21 C7 C8 C24 -0.6 . .
C6 C7 C8 C24 141.9 . .
C21 C7 C8 C9 -142.1 . .
C6 C7 C8 C9 0.4 . .
C2 C1 C9 C10 -0.5 . .
C6 C1 C9 C10 -142.6 . .
C2 C1 C9 C8 142.3 . .
C6 C1 C9 C8 0.1 . .
C24 C8 C9 C10 0.6 . .
C7 C8 C9 C10 142.2 . .
C24 C8 C9 C1 -142.0 . .
C7 C8 C9 C1 -0.3 . .
C1 C9 C10 C11 -0.1 . .
C8 C9 C10 C11 -138.3 . .
C1 C9 C10 C26 138.16(7) . 7_556
C8 C9 C10 C26 -0.13(7) . 7_556
C9 C10 C11 C12 0.3 . .
C26 C10 C11 C12 -142.42(6) 7_556 .
C9 C10 C11 C28 143.02(6) . 7_556
C26 C10 C11 C28 0.3 7_556 7_556
C10 C11 C12 C13 137.8 . .
C28 C11 C12 C13 -0.79(7) 7_556 .
C10 C11 C12 C2 0.0 . .
C28 C11 C12 C2 -138.61(7) 7_556 .
C1 C2 C12 C11 -0.5 . .
C3 C2 C12 C11 142.5 . .
C1 C2 C12 C13 -143.3 . .
C3 C2 C12 C13 -0.3 . .
C11 C12 C13 C30 0.48(7) . 7_556
C2 C12 C13 C30 142.70(7) . 7_556
C11 C12 C13 C14 -142.2 . .
C2 C12 C13 C14 0.1 . .
C4 C3 C14 C15 -0.7 . .
C2 C3 C14 C15 -143.5 . .
C4 C3 C14 C13 142.5 . .
C2 C3 C14 C13 -0.4 . .
C30 C13 C14 C15 -0.16(7) 7_556 .
C12 C13 C14 C15 142.7 . .
C30 C13 C14 C3 -142.62(7) 7_556 .
C12 C13 C14 C3 0.2 . .
C3 C14 C15 C16 0.4 . .
C13 C14 C15 C16 -137.9 . .
C3 C14 C15 C23 138.13(7) . 7_556
C13 C14 C15 C23 -0.18(7) . 7_556
C14 C15 C16 C17 0.0 . .
C23 C15 C16 C17 -142.14(6) 7_556 .
C14 C15 C16 C25 141.4 . .
C23 C15 C16 C25 -0.71(6) 7_556 .
C25 C16 C17 C4 -137.4 . .
C15 C16 C17 C4 -0.1 . .
C25 C16 C17 C18 1.0 . .
C15 C16 C17 C18 138.3 . .
C3 C4 C17 C16 -0.1 . .
C5 C4 C17 C16 143.1 . .
C3 C4 C17 C18 -143.0 . .
C5 C4 C17 C18 0.3 . .
C16 C17 C18 C27 -1.0 . .
C4 C17 C18 C27 141.7 . .
C16 C17 C18 C19 -142.6 . .
C4 C17 C18 C19 0.1 . .
C27 C18 C19 C20 0.9 . .
C17 C18 C19 C20 142.7 . .
C27 C18 C19 C5 -142.2 . .
C17 C18 C19 C5 -0.4 . .
C6 C5 C19 C20 0.8 . .
C4 C5 C19 C20 -142.5 . .
C6 C5 C19 C18 143.8 . .
C4 C5 C19 C18 0.6 . .
C18 C19 C20 C29 -1.0 . .
C5 C19 C20 C29 137.7 . .
C18 C19 C20 C21 -138.9 . .
C5 C19 C20 C21 -0.1 . .
C6 C7 C21 C22 -138.3 . .
C8 C7 C21 C22 0.3 . .
C6 C7 C21 C20 -0.2 . .
C8 C7 C21 C20 138.4 . .
C19 C20 C21 C7 -0.1 . .
C29 C20 C21 C7 -142.2 . .
C19 C20 C21 C22 142.4 . .
C29 C20 C21 C22 0.3 . .
C7 C21 C22 C23 -0.5 . .
C20 C21 C22 C23 -143.3 . .
C7 C21 C22 C30 142.9 . .
C20 C21 C22 C30 0.1 . .
C30 C22 C23 C24 -137.7 . .
C21 C22 C23 C24 1.1 . .
C30 C22 C23 C15 0.23(7) . 7_556
C21 C22 C23 C15 138.99(7) . 7_556
C7 C8 C24 C23 1.1 . .
C9 C8 C24 C23 138.0 . .
C7 C8 C24 C25 -137.52(7) . 7_556
C9 C8 C24 C25 -0.59(7) . 7_556
C22 C23 C24 C8 -1.4 . .
C15 C23 C24 C8 -143.49(6) 7_556 .
C22 C23 C24 C25 141.43(5) . 7_556
C15 C23 C24 C25 -0.7 7_556 7_556
C17 C16 C25 C26 -0.5 . .
C15 C16 C25 C26 -142.0 . .
C17 C16 C25 C24 142.60(7) . 7_556
C15 C16 C25 C24 1.14(7) . 7_556
C16 C25 C26 C27 -0.1 . .
C24 C25 C26 C27 -138.94(6) 7_556 .
C16 C25 C26 C10 138.60(6) . 7_556
C24 C25 C26 C10 -0.25(5) 7_556 7_556
C19 C18 C27 C28 -0.8 . .
C17 C18 C27 C28 -137.9 . .
C19 C18 C27 C26 137.6 . .
C17 C18 C27 C26 0.4 . .
C25 C26 C27 C18 0.1 . .
C10 C26 C27 C18 -143.13(7) 7_556 .
C25 C26 C27 C28 143.0 . .
C10 C26 C27 C28 -0.22(7) 7_556 .
C18 C27 C28 C29 0.8 . .
C26 C27 C28 C29 -141.9 . .
C18 C27 C28 C11 142.71(6) . 7_556
C26 C27 C28 C11 0.03(6) . 7_556
C27 C28 C29 C20 -0.9 . .
C11 C28 C29 C20 -138.46(7) 7_556 .
C27 C28 C29 C30 138.1 . .
C11 C28 C29 C30 0.54(7) 7_556 .
C19 C20 C29 C28 1.0 . .
C21 C20 C29 C28 143.0 . .
C19 C20 C29 C30 -142.7 . .
C21 C20 C29 C30 -0.6 . .
C23 C22 C30 C13 0.11(7) . 7_556
C21 C22 C30 C13 -142.78(7) . 7_556
C23 C22 C30 C29 142.4 . .
C21 C22 C30 C29 -0.5 . .
C28 C29 C30 C13 -0.23(7) . 7_556
C20 C29 C30 C13 143.35(7) . 7_556
C28 C29 C30 C22 -142.9 . .
C20 C29 C30 C22 0.7 . .
C39 C31 C32 C33 -137.6 . .
C36 C31 C32 C33 0.2 . .
C39 C31 C32 C42 0.7 . .
C36 C31 C32 C42 138.5 . .
C31 C32 C33 C34 -0.3 . .
C42 C32 C33 C34 -142.8 . .
C31 C32 C33 C44 142.9 . .
C42 C32 C33 C44 0.4 . .
C32 C33 C34 C35 0.3 . .
C44 C33 C34 C35 -138.3 . .
C32 C33 C34 C47 139.1 . .
C44 C33 C34 C47 0.5 . .
C33 C34 C35 C36 -0.3 . .
C47 C34 C35 C36 -143.4 . .
C33 C34 C35 C49 142.6 . .
C47 C34 C35 C49 -0.5 . .
C34 C35 C36 C37 137.4 . .
C49 C35 C36 C37 -1.1 . .
C34 C35 C36 C31 0.2 . .
C49 C35 C36 C31 -138.3 . .
C32 C31 C36 C35 -0.2 . .
C39 C31 C36 C35 142.3 . .
C32 C31 C36 C37 -142.4 . .
C39 C31 C36 C37 0.1 . .
C35 C36 C37 C51 0.9 . .
C31 C36 C37 C51 142.3 . .
C35 C36 C37 C38 -141.7 . .
C31 C36 C37 C38 -0.3 . .
C51 C37 C38 C54 -0.6 . .
C36 C37 C38 C54 141.9 . .
C51 C37 C38 C39 -142.1 . .
C36 C37 C38 C39 0.4 . .
C32 C31 C39 C40 -0.5 . .
C36 C31 C39 C40 -142.6 . .
C32 C31 C39 C38 142.3 . .
C36 C31 C39 C38 0.1 . .
C54 C38 C39 C40 0.6 . .
C37 C38 C39 C40 142.2 . .
C54 C38 C39 C31 -142.0 . .
C37 C38 C39 C31 -0.3 . .
C31 C39 C40 C41 -0.1 . .
C38 C39 C40 C41 -138.3 . .
C31 C39 C40 C56 138.10(15) . 7_556
C38 C39 C40 C56 -0.19(15) . 7_556
C39 C40 C41 C42 0.3 . .
C56 C40 C41 C42 -142.54(11) 7_556 .
C39 C40 C41 C58 143.14(12) . 7_556
C56 C40 C41 C58 0.31(8) 7_556 7_556
C40 C41 C42 C43 137.8 . .
C58 C41 C42 C43 -1.16(14) 7_556 .
C40 C41 C42 C32 0.0 . .
C58 C41 C42 C32 -138.98(14) 7_556 .
C31 C32 C42 C41 -0.5 . .
C33 C32 C42 C41 142.5 . .
C31 C32 C42 C43 -143.3 . .
C33 C32 C42 C43 -0.3 . .
C41 C42 C43 C60 0.88(14) . 7_556
C32 C42 C43 C60 143.10(14) . 7_556
C41 C42 C43 C44 -142.2 . .
C32 C42 C43 C44 0.1 . .
C34 C33 C44 C45 -0.7 . .
C32 C33 C44 C45 -143.5 . .
C34 C33 C44 C43 142.5 . .
C32 C33 C44 C43 -0.4 . .
C60 C43 C44 C45 -0.64(16) 7_556 .
C42 C43 C44 C45 142.7 . .
C60 C43 C44 C33 -143.10(16) 7_556 .
C42 C43 C44 C33 0.2 . .
C33 C44 C45 C46 0.4 . .
C43 C44 C45 C46 -137.9 . .
C33 C44 C45 C53 138.58(14) . 7_556
C43 C44 C45 C53 0.27(14) . 7_556
C44 C45 C46 C47 0.0 . .
C53 C45 C46 C47 -142.44(13) 7_556 .
C44 C45 C46 C55 141.4 . .
C53 C45 C46 C55 -1.02(13) 7_556 .
C55 C46 C47 C34 -137.4 . .
C45 C46 C47 C34 -0.2 . .
C55 C46 C47 C48 1.0 . .
C45 C46 C47 C48 138.3 . .
C33 C34 C47 C46 -0.1 . .
C35 C34 C47 C46 143.1 . .
C33 C34 C47 C48 -143.0 . .
C35 C34 C47 C48 0.3 . .
C46 C47 C48 C57 -1.0 . .
C34 C47 C48 C57 141.7 . .
C46 C47 C48 C49 -142.6 . .
C34 C47 C48 C49 0.1 . .
C57 C48 C49 C50 0.9 . .
C47 C48 C49 C50 142.7 . .
C57 C48 C49 C35 -142.2 . .
C47 C48 C49 C35 -0.4 . .
C36 C35 C49 C50 0.8 . .
C34 C35 C49 C50 -142.5 . .
C36 C35 C49 C48 143.8 . .
C34 C35 C49 C48 0.6 . .
C48 C49 C50 C59 -1.0 . .
C35 C49 C50 C59 137.7 . .
C48 C49 C50 C51 -138.9 . .
C35 C49 C50 C51 -0.1 . .
C36 C37 C51 C52 -138.3 . .
C38 C37 C51 C52 0.3 . .
C36 C37 C51 C50 -0.2 . .
C38 C37 C51 C50 138.4 . .
C49 C50 C51 C37 -0.1 . .
C59 C50 C51 C37 -142.2 . .
C49 C50 C51 C52 142.4 . .
C59 C50 C51 C52 0.3 . .
C37 C51 C52 C53 -0.5 . .
C50 C51 C52 C53 -143.3 . .
C37 C51 C52 C60 142.9 . .
C50 C51 C52 C60 0.1 . .
C60 C52 C53 C54 -137.7 . .
C51 C52 C53 C54 1.1 . .
C60 C52 C53 C45 -0.23(15) . 7_556
C51 C52 C53 C45 138.54(15) . 7_556
C37 C38 C54 C53 1.1 . .
C39 C38 C54 C53 138.0 . .
C37 C38 C54 C55 -137.46(15) . 7_556
C39 C38 C54 C55 -0.54(15) . 7_556
C52 C53 C54 C38 -1.4 . .
C45 C53 C54 C38 -143.19(12) 7_556 .
C52 C53 C54 C55 141.12(12) . 7_556
C45 C53 C54 C55 -0.70(8) 7_556 7_556
C47 C46 C55 C56 -0.5 . .
C45 C46 C55 C56 -142.0 . .
C47 C46 C55 C54 142.90(14) . 7_556
C45 C46 C55 C54 1.44(14) . 7_556
C46 C55 C56 C40 138.66(12) . 7_556
C54 C55 C56 C40 -0.26(10) 7_556 7_556
C46 C55 C56 C57 -0.1 . .
C54 C55 C56 C57 -139.00(12) 7_556 .
C49 C48 C57 C58 -0.8 . .
C47 C48 C57 C58 -137.9 . .
C49 C48 C57 C56 137.6 . .
C47 C48 C57 C56 0.4 . .
C55 C56 C57 C48 0.1 . .
C40 C56 C57 C48 -143.00(13) 7_556 .
C55 C56 C57 C58 143.0 . .
C40 C56 C57 C58 -0.09(13) 7_556 .
C48 C57 C58 C59 0.8 . .
C56 C57 C58 C59 -141.9 . .
C48 C57 C58 C41 142.59(12) . 7_556
C56 C57 C58 C41 -0.09(12) . 7_556
C57 C58 C59 C50 -0.9 . .
C41 C58 C59 C50 -138.08(14) 7_556 .
C57 C58 C59 C60 138.1 . .
C41 C58 C59 C60 0.92(14) 7_556 .
C49 C50 C59 C58 1.0 . .
C51 C50 C59 C58 143.0 . .
C49 C50 C59 C60 -142.7 . .
C51 C50 C59 C60 -0.6 . .
C53 C52 C60 C43 0.60(15) . 7_556
C51 C52 C60 C43 -142.30(15) . 7_556
C53 C52 C60 C59 142.4 . .
C51 C52 C60 C59 -0.5 . .
C58 C59 C60 C43 -0.62(15) . 7_556
C50 C59 C60 C43 142.95(15) . 7_556
C58 C59 C60 C52 -142.9 . .
C50 C59 C60 C52 0.7 . .
C65 C62 C64 C63 2.4(3) . .
C64 C63 C64 C62 -1.30(15) 2_556 .
C64 C62 C65 C62 -1.18(13) . 2_556
