#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/54/4025490.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_4025490
loop_
_publ_author_name
'Wei-Wei Yang'
'Zong-Jun Li'
'Xiang Gao'
_publ_section_title
;
 Reaction of C602- with Organic Halides Revisited in DMF: Proton Transfer
 from Water to RC60- and Unexpected Formation of 1,2-Dihydro[60]fullerenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4086
_journal_page_last               4094
_journal_paper_doi               10.1021/jo100430a
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C67 H8'
_chemical_formula_sum            'C67 H8'
_chemical_formula_weight         812.73
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.714(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9920(18)
_cell_length_b                   10.2389(11)
_cell_length_c                   24.0163(18)
_cell_measurement_reflns_used    5688
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.44
_cell_volume                     3475.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0870P)²+4.0458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                3396
_reflns_number_total             6119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100430a_si_002.cif
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_database_code               4025490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2462(3) 0.6942(4) 0.8908(2) 0.0286(10) Uani 1 1 d . . .
C2 C 0.2002(3) 0.7991(4) 0.8330(2) 0.0302(10) Uani 1 1 d . . .
H2A H 0.1831 0.8775 0.8491 0.036 Uiso 1 1 calc R . .
C3 C 0.2615(3) 0.8438(4) 0.8083(2) 0.0318(11) Uani 1 1 d . . .
C4 C 0.3543(3) 0.8143(4) 0.8387(2) 0.0310(11) Uani 1 1 d . . .
C5 C 0.3977(3) 0.7141(4) 0.8917(2) 0.0295(10) Uani 1 1 d . . .
C6 C 0.3461(3) 0.6506(4) 0.9115(2) 0.0294(10) Uani 1 1 d . . .
C7 C 0.1963(3) 0.5617(4) 0.8702(2) 0.0298(10) Uani 1 1 d . . .
C8 C 0.1090(3) 0.5412(4) 0.8135(2) 0.0311(11) Uani 1 1 d . . .
C9 C 0.0652(3) 0.6398(4) 0.7607(2) 0.0297(10) Uani 1 1 d . . .
C10 C 0.1121(3) 0.7537(4) 0.7673(2) 0.0319(11) Uani 1 1 d . . .
C11 C 0.1116(3) 0.8052(4) 0.7118(2) 0.0290(10) Uani 1 1 d . . .
C12 C 0.2037(3) 0.8593(4) 0.7362(2) 0.0328(11) Uani 1 1 d . . .
C13 C 0.2422(3) 0.8496(4) 0.6987(2) 0.0324(11) Uani 1 1 d . . .
C14 C 0.3411(3) 0.8206(4) 0.7313(2) 0.0337(11) Uani 1 1 d . . .
C15 C 0.3958(3) 0.8014(4) 0.8001(2) 0.0359(12) Uani 1 1 d . . .
C16 C 0.4637(3) 0.6934(4) 0.8282(2) 0.0344(11) Uani 1 1 d . . .
C17 C 0.4649(3) 0.6413(4) 0.8849(2) 0.0311(11) Uani 1 1 d . . .
C18 C 0.4782(3) 0.5077(5) 0.8981(2) 0.0353(11) Uani 1 1 d . . .
C19 C 0.4216(3) 0.4420(4) 0.9170(2) 0.0300(11) Uani 1 1 d . . .
C20 C 0.3567(3) 0.5122(4) 0.9226(2) 0.0327(11) Uani 1 1 d . . .
C21 C 0.2633(3) 0.4567(4) 0.8970(2) 0.0268(10) Uani 1 1 d . . .
C22 C 0.0837(3) 0.4151(4) 0.7818(2) 0.0301(11) Uani 1 1 d . . .
C23 C 0.0252(3) 0.4348(4) 0.7097(2) 0.0327(11) Uani 1 1 d . . .
C24 C 0.0143(3) 0.5739(5) 0.6974(2) 0.0318(11) Uani 1 1 d . . .
C25 C 0.0111(3) 0.6244(4) 0.6419(2) 0.0312(11) Uani 1 1 d . . .
C26 C 0.0612(3) 0.7432(4) 0.6501(2) 0.0313(11) Uani 1 1 d . . .
C27 C 0.1029(3) 0.7324(4) 0.6108(2) 0.0295(10) Uani 1 1 d . . .
C28 C 0.1905(3) 0.7846(4) 0.6348(2) 0.0337(11) Uani 1 1 d . . .
C29 C 0.2584(3) 0.7123(5) 0.6273(2) 0.0356(11) Uani 1 1 d . . .
C30 C 0.3518(3) 0.7340(5) 0.6884(2) 0.0380(12) Uani 1 1 d . . .
C31 C 0.4170(3) 0.6325(5) 0.7152(2) 0.0347(11) Uani 1 1 d . . .
C32 C 0.4747(3) 0.6127(5) 0.7870(2) 0.0354(11) Uani 1 1 d . . .
C33 C 0.4865(3) 0.4734(5) 0.8004(2) 0.0351(12) Uani 1 1 d . . .
C34 C 0.4886(3) 0.4213(5) 0.8543(2) 0.0363(12) Uani 1 1 d . . .
C35 C 0.4380(3) 0.3018(5) 0.8468(2) 0.0360(12) Uani 1 1 d . . .
C36 C 0.3962(3) 0.3130(4) 0.8846(2) 0.0337(11) Uani 1 1 d . . .
C37 C 0.3081(3) 0.2610(4) 0.8616(2) 0.0319(11) Uani 1 1 d . . .
C38 C 0.2406(3) 0.3337(4) 0.8672(2) 0.0330(11) Uani 1 1 d . . .
C39 C 0.1471(3) 0.3128(4) 0.8080(2) 0.0336(11) Uani 1 1 d . . .
C40 C 0.1562(3) 0.2266(4) 0.7640(2) 0.0326(11) Uani 1 1 d . . .
C41 C 0.1010(3) 0.2452(4) 0.6961(2) 0.0310(11) Uani 1 1 d . . .
C42 C 0.0331(3) 0.3509(4) 0.6676(2) 0.0314(11) Uani 1 1 d . . .
C43 C 0.0324(3) 0.4040(4) 0.6113(2) 0.0301(11) Uani 1 1 d . . .
C44 C 0.0214(3) 0.5376(4) 0.5992(2) 0.0297(11) Uani 1 1 d . . .
C45 C 0.0773(3) 0.6044(4) 0.5792(2) 0.0329(11) Uani 1 1 d . . .
C46 C 0.1426(3) 0.5343(5) 0.5736(2) 0.0356(12) Uani 1 1 d . . .
C47 C 0.2352(3) 0.5904(5) 0.5982(2) 0.0356(11) Uani 1 1 d . . .
C48 C 0.3032(3) 0.4845(5) 0.6263(2) 0.0368(12) Uani 1 1 d . . .
C49 C 0.3922(3) 0.5041(5) 0.6838(2) 0.0362(12) Uani 1 1 d . . .
C50 C 0.4356(3) 0.4071(5) 0.7369(2) 0.0381(12) Uani 1 1 d . . .
C51 C 0.3867(3) 0.2930(4) 0.7294(2) 0.0354(11) Uani 1 1 d . . .
C52 C 0.3893(3) 0.2392(5) 0.7851(2) 0.0394(12) Uani 1 1 d . . .
C53 C 0.2947(3) 0.1834(4) 0.7593(2) 0.0346(11) Uani 1 1 d . . .
C54 C 0.2569(3) 0.1943(4) 0.7973(2) 0.0349(11) Uani 1 1 d . . .
C55 C 0.2377(3) 0.2039(4) 0.6887(2) 0.0341(11) Uani 1 1 d . . .
C56 C 0.1430(3) 0.2334(4) 0.6572(2) 0.0326(11) Uani 1 1 d . . .
C57 C 0.0993(3) 0.3320(4) 0.6046(2) 0.0298(11) Uani 1 1 d . . .
C58 C 0.1537(3) 0.3958(4) 0.5862(2) 0.0323(11) Uani 1 1 d . . .
C59 C 0.2519(3) 0.3649(5) 0.6186(2) 0.0335(11) Uani 1 1 d . . .
C60 C 0.2936(3) 0.2716(4) 0.6684(2) 0.0351(11) Uani 1 1 d . . .
C61 C 0.2482(3) 0.7469(4) 0.9534(2) 0.0353(11) Uani 1 1 d . . .
H61A H 0.1829 0.7457 0.9427 0.042 Uiso 1 1 calc R . .
H61B H 0.2865 0.6864 0.9914 0.042 Uiso 1 1 calc R . .
C62 C 0.2874(3) 0.8820(4) 0.9752(2) 0.0306(10) Uani 1 1 d . . .
C63 C 0.3857(3) 0.9057(5) 1.0124(2) 0.0460(13) Uani 1 1 d . . .
H63A H 0.4286 0.8349 1.0253 0.055 Uiso 1 1 calc R . .
C64 C 0.2278(3) 0.9880(4) 0.9585(2) 0.0335(11) Uani 1 1 d . . .
H64A H 0.1614 0.9742 0.9339 0.040 Uiso 1 1 calc R . .
C65 C 0.2628(4) 1.1132(5) 0.9769(2) 0.0416(12) Uani 1 1 d . . .
H65A H 0.2203 1.1842 0.9648 0.050 Uiso 1 1 calc R . .
C66 C 0.3581(4) 1.1361(6) 1.0124(2) 0.0503(14) Uani 1 1 d . . .
H66A H 0.3818 1.2226 1.0247 0.060 Uiso 1 1 calc R . .
C67 C 0.4198(4) 1.0322(6) 1.0302(3) 0.0529(15) Uani 1 1 d . . .
H67A H 0.4861 1.0476 1.0547 0.063 Uiso 1 1 calc R . .
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'
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
C7 C1 C6 99.2(3) . . ?
C7 C1 C2 113.9(4) . . ?
C6 C1 C2 113.5(3) . . ?
C7 C1 C61 109.0(3) . . ?
C6 C1 C61 110.7(3) . . ?
C2 C1 C61 110.1(3) . . ?
C10 C2 C3 100.2(3) . . ?
C10 C2 C1 115.2(4) . . ?
C3 C2 C1 115.8(4) . . ?
C10 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C4 C3 C12 118.9(4) . . ?
C4 C3 C2 124.3(4) . . ?
C12 C3 C2 110.0(4) . . ?
C3 C4 C15 120.6(4) . . ?
C3 C4 C5 119.7(4) . . ?
C15 C4 C5 107.5(4) . . ?
C6 C5 C17 119.5(4) . . ?
C6 C5 C4 121.3(4) . . ?
C17 C5 C4 108.0(4) . . ?
C5 C6 C20 119.6(4) . . ?
C5 C6 C1 123.5(4) . . ?
C20 C6 C1 110.3(4) . . ?
C8 C7 C21 119.1(4) . . ?
C8 C7 C1 124.1(4) . . ?
C21 C7 C1 111.1(4) . . ?
C7 C8 C22 120.5(4) . . ?
C7 C8 C9 120.6(4) . . ?
C22 C8 C9 107.6(4) . . ?
C10 C9 C24 119.4(4) . . ?
C10 C9 C8 120.3(4) . . ?
C24 C9 C8 108.2(4) . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 C2 123.5(4) . . ?
C11 C10 C2 110.4(4) . . ?
C26 C11 C10 120.5(4) . . ?
C26 C11 C12 119.7(4) . . ?
C10 C11 C12 108.7(4) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 C3 121.3(4) . . ?
C11 C12 C3 107.8(4) . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 C28 120.0(4) . . ?
C14 C13 C28 108.7(4) . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 C30 119.7(4) . . ?
C13 C14 C30 108.1(4) . . ?
C14 C15 C4 120.4(4) . . ?
C14 C15 C16 119.5(4) . . ?
C4 C15 C16 108.1(4) . . ?
C32 C16 C17 121.1(4) . . ?
C32 C16 C15 120.4(4) . . ?
C17 C16 C15 108.0(4) . . ?
C18 C17 C5 121.1(4) . . ?
C18 C17 C16 119.4(4) . . ?
C5 C17 C16 108.4(4) . . ?
C17 C18 C19 118.6(4) . . ?
C17 C18 C34 120.0(4) . . ?
C19 C18 C34 108.3(4) . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 C36 120.2(4) . . ?
C18 C19 C36 107.7(4) . . ?
C19 C20 C6 121.3(4) . . ?
C19 C20 C21 119.6(4) . . ?
C6 C20 C21 108.1(4) . . ?
C38 C21 C7 121.6(4) . . ?
C38 C21 C20 119.6(4) . . ?
C7 C21 C20 107.7(4) . . ?
C39 C22 C8 120.8(4) . . ?
C39 C22 C23 119.5(4) . . ?
C8 C22 C23 108.2(4) . . ?
C42 C23 C24 121.0(4) . . ?
C42 C23 C22 120.1(4) . . ?
C24 C23 C22 107.7(4) . . ?
C25 C24 C9 121.1(4) . . ?
C25 C24 C23 119.3(4) . . ?
C9 C24 C23 108.3(4) . . ?
C24 C25 C26 118.3(4) . . ?
C24 C25 C44 119.6(4) . . ?
C26 C25 C44 109.0(4) . . ?
C11 C26 C25 120.2(4) . . ?
C11 C26 C27 119.4(4) . . ?
C25 C26 C27 108.0(4) . . ?
C28 C27 C45 120.7(4) . . ?
C28 C27 C26 119.9(4) . . ?
C45 C27 C26 107.0(4) . . ?
C27 C28 C13 120.4(4) . . ?
C27 C28 C29 119.7(4) . . ?
C13 C28 C29 108.0(4) . . ?
C47 C29 C30 119.5(4) . . ?
C47 C29 C28 119.9(4) . . ?
C30 C29 C28 106.9(4) . . ?
C31 C30 C14 120.8(4) . . ?
C31 C30 C29 119.6(4) . . ?
C14 C30 C29 108.2(4) . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 C49 120.5(4) . . ?
C32 C31 C49 107.4(4) . . ?
C16 C32 C31 119.9(4) . . ?
C16 C32 C33 119.0(4) . . ?
C31 C32 C33 108.8(4) . . ?
C34 C33 C50 119.9(5) . . ?
C34 C33 C32 121.1(4) . . ?
C50 C33 C32 107.5(4) . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 C18 119.5(4) . . ?
C35 C34 C18 107.4(4) . . ?
C52 C35 C36 120.1(4) . . ?
C52 C35 C34 118.8(5) . . ?
C36 C35 C34 108.8(4) . . ?
C37 C36 C35 121.5(4) . . ?
C37 C36 C19 119.4(4) . . ?
C35 C36 C19 107.7(4) . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 C54 118.8(4) . . ?
C38 C37 C54 107.7(4) . . ?
C21 C38 C37 120.6(4) . . ?
C21 C38 C39 118.6(4) . . ?
C37 C38 C39 109.3(4) . . ?
C22 C39 C38 119.4(4) . . ?
C22 C39 C40 120.3(4) . . ?
C38 C39 C40 107.7(4) . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 C54 120.0(4) . . ?
C39 C40 C54 107.7(4) . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 C56 119.7(4) . . ?
C42 C41 C56 107.6(4) . . ?
C23 C42 C41 119.5(4) . . ?
C23 C42 C43 119.5(4) . . ?
C41 C42 C43 108.3(4) . . ?
C44 C43 C57 120.3(4) . . ?
C44 C43 C42 119.6(4) . . ?
C57 C43 C42 108.3(4) . . ?
C43 C44 C25 120.9(4) . . ?
C43 C44 C45 119.7(4) . . ?
C25 C44 C45 107.8(4) . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 C27 119.6(4) . . ?
C44 C45 C27 108.2(4) . . ?
C45 C46 C58 120.4(4) . . ?
C45 C46 C47 119.8(4) . . ?
C58 C46 C47 108.5(4) . . ?
C29 C47 C48 120.8(4) . . ?
C29 C47 C46 120.2(4) . . ?
C48 C47 C46 107.3(4) . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 C59 119.6(5) . . ?
C47 C48 C59 107.7(4) . . ?
C48 C49 C50 121.1(5) . . ?
C48 C49 C31 119.3(5) . . ?
C50 C49 C31 107.7(4) . . ?
C51 C50 C33 120.0(4) . . ?
C51 C50 C49 119.1(4) . . ?
C33 C50 C49 108.7(4) . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 C60 119.6(4) . . ?
C52 C51 C60 109.7(4) . . ?
C35 C52 C51 120.9(5) . . ?
C35 C52 C53 119.3(4) . . ?
C51 C52 C53 107.2(4) . . ?
C54 C53 C55 121.1(4) . . ?
C54 C53 C52 119.2(4) . . ?
C55 C53 C52 107.6(4) . . ?
C53 C54 C37 121.1(4) . . ?
C53 C54 C40 119.1(4) . . ?
C37 C54 C40 107.6(4) . . ?
C56 C55 C53 119.9(4) . . ?
C56 C55 C60 119.4(4) . . ?
C53 C55 C60 109.2(4) . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 C41 120.2(4) . . ?
C57 C56 C41 107.6(4) . . ?
C58 C57 C43 120.1(4) . . ?
C58 C57 C56 119.5(4) . . ?
C43 C57 C56 108.2(4) . . ?
C57 C58 C59 120.3(4) . . ?
C57 C58 C46 119.9(4) . . ?
C59 C58 C46 108.0(4) . . ?
C60 C59 C58 120.5(4) . . ?
C60 C59 C48 119.4(4) . . ?
C58 C59 C48 108.6(4) . . ?
C59 C60 C51 121.1(4) . . ?
C59 C60 C55 120.1(4) . . ?
C51 C60 C55 106.2(4) . . ?
C62 C61 C1 114.7(4) . . ?
C62 C61 H61A 108.6 . . ?
C1 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C1 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C64 C62 C63 117.9(4) . . ?
C64 C62 C61 120.7(4) . . ?
C63 C62 C61 121.4(4) . . ?
C67 C63 C62 120.1(5) . . ?
C67 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C65 C64 C62 121.4(4) . . ?
C65 C64 H64A 119.3 . . ?
C62 C64 H64A 119.3 . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65A 119.7 . . ?
C64 C65 H65A 119.7 . . ?
C65 C66 C67 119.5(5) . . ?
C65 C66 H66A 120.3 . . ?
C67 C66 H66A 120.3 . . ?
C66 C67 C63 120.5(5) . . ?
C66 C67 H67A 119.8 . . ?
C63 C67 H67A 119.8 . . ?
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
C1 C7 1.529(6) . ?
C1 C6 1.547(6) . ?
C1 C2 1.577(6) . ?
C1 C61 1.580(6) . ?
C2 C10 1.526(6) . ?
C2 C3 1.527(6) . ?
C2 H2A 1.0000 . ?
C3 C4 1.354(6) . ?
C3 C12 1.450(6) . ?
C4 C15 1.451(6) . ?
C4 C5 1.474(6) . ?
C5 C6 1.370(6) . ?
C5 C17 1.447(6) . ?
C6 C20 1.434(6) . ?
C7 C8 1.362(6) . ?
C7 C21 1.433(6) . ?
C8 C22 1.438(6) . ?
C8 C9 1.460(6) . ?
C9 C10 1.372(6) . ?
C9 C24 1.433(6) . ?
C10 C11 1.427(6) . ?
C11 C26 1.387(6) . ?
C11 C12 1.443(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.437(6) . ?
C13 C28 1.440(6) . ?
C14 C15 1.388(6) . ?
C14 C30 1.445(6) . ?
C15 C16 1.464(6) . ?
C16 C32 1.381(6) . ?
C16 C17 1.451(6) . ?
C17 C18 1.394(6) . ?
C18 C19 1.438(6) . ?
C18 C34 1.459(7) . ?
C19 C20 1.384(6) . ?
C19 C36 1.471(6) . ?
C20 C21 1.462(6) . ?
C21 C38 1.393(6) . ?
C22 C39 1.379(6) . ?
C22 C23 1.456(6) . ?
C23 C42 1.389(6) . ?
C23 C24 1.446(6) . ?
C24 C25 1.404(6) . ?
C25 C26 1.434(6) . ?
C25 C44 1.439(6) . ?
C26 C27 1.467(6) . ?
C27 C28 1.372(6) . ?
C27 C45 1.454(6) . ?
C28 C29 1.464(6) . ?
C29 C47 1.377(6) . ?
C29 C30 1.461(6) . ?
C30 C31 1.390(7) . ?
C31 C32 1.449(6) . ?
C31 C49 1.456(6) . ?
C32 C33 1.452(7) . ?
C33 C34 1.381(6) . ?
C33 C50 1.439(6) . ?
C34 C35 1.449(7) . ?
C35 C52 1.390(6) . ?
C35 C36 1.433(6) . ?
C36 C37 1.383(6) . ?
C37 C38 1.434(6) . ?
C37 C54 1.453(6) . ?
C38 C39 1.444(6) . ?
C39 C40 1.448(6) . ?
C40 C41 1.371(6) . ?
C40 C54 1.469(6) . ?
C41 C42 1.447(6) . ?
C41 C56 1.461(6) . ?
C42 C43 1.451(6) . ?
C43 C44 1.390(6) . ?
C43 C57 1.437(6) . ?
C44 C45 1.452(6) . ?
C45 C46 1.389(6) . ?
C46 C58 1.441(6) . ?
C46 C47 1.457(6) . ?
C47 C48 1.449(6) . ?
C48 C49 1.385(6) . ?
C48 C59 1.454(6) . ?
C49 C50 1.454(7) . ?
C50 C51 1.386(7) . ?
C51 C52 1.423(7) . ?
C51 C60 1.457(6) . ?
C52 C53 1.480(7) . ?
C53 C54 1.382(6) . ?
C53 C55 1.427(6) . ?
C55 C56 1.380(6) . ?
C55 C60 1.461(7) . ?
C56 C57 1.457(6) . ?
C57 C58 1.389(6) . ?
C58 C59 1.432(6) . ?
C59 C60 1.379(6) . ?
C61 C62 1.499(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.383(6) . ?
C62 C63 1.411(6) . ?
C63 C67 1.385(7) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.369(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.384(7) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C10 2.1(5) . . . . ?
C6 C1 C2 C10 114.6(4) . . . . ?
C61 C1 C2 C10 -120.7(4) . . . . ?
C7 C1 C2 C3 -114.3(4) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C61 C1 C2 C3 122.9(4) . . . . ?
C10 C2 C3 C4 -134.5(4) . . . . ?
C1 C2 C3 C4 -10.0(6) . . . . ?
C10 C2 C3 C12 16.0(4) . . . . ?
C1 C2 C3 C12 140.5(4) . . . . ?
C12 C3 C4 C15 1.5(6) . . . . ?
C2 C3 C4 C15 149.6(4) . . . . ?
C12 C3 C4 C5 -136.3(4) . . . . ?
C2 C3 C4 C5 11.8(6) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C15 C4 C5 C6 -143.4(4) . . . . ?
C3 C4 C5 C17 142.7(4) . . . . ?
C15 C4 C5 C17 0.0(5) . . . . ?
C17 C5 C6 C20 -2.5(6) . . . . ?
C4 C5 C6 C20 136.9(4) . . . . ?
C17 C5 C6 C1 -151.1(4) . . . . ?
C4 C5 C6 C1 -11.7(6) . . . . ?
C7 C1 C6 C5 133.5(4) . . . . ?
C2 C1 C6 C5 12.3(6) . . . . ?
C61 C1 C6 C5 -112.1(4) . . . . ?
C7 C1 C6 C20 -17.7(4) . . . . ?
C2 C1 C6 C20 -138.9(4) . . . . ?
C61 C1 C6 C20 96.8(4) . . . . ?
C6 C1 C7 C8 -135.0(4) . . . . ?
C2 C1 C7 C8 -14.1(6) . . . . ?
C61 C1 C7 C8 109.3(5) . . . . ?
C6 C1 C7 C21 17.9(4) . . . . ?
C2 C1 C7 C21 138.8(4) . . . . ?
C61 C1 C7 C21 -97.8(4) . . . . ?
C21 C7 C8 C22 1.5(6) . . . . ?
C1 C7 C8 C22 152.4(4) . . . . ?
C21 C7 C8 C9 -137.6(4) . . . . ?
C1 C7 C8 C9 13.3(7) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C22 C8 C9 C10 -142.8(4) . . . . ?
C7 C8 C9 C24 143.3(4) . . . . ?
C22 C8 C9 C24 -0.5(5) . . . . ?
C24 C9 C10 C11 -1.0(6) . . . . ?
C8 C9 C10 C11 137.1(4) . . . . ?
C24 C9 C10 C2 -151.5(4) . . . . ?
C8 C9 C10 C2 -13.3(6) . . . . ?
C3 C2 C10 C9 136.1(4) . . . . ?
C1 C2 C10 C9 11.1(6) . . . . ?
C3 C2 C10 C11 -17.0(4) . . . . ?
C1 C2 C10 C11 -141.9(4) . . . . ?
C9 C10 C11 C26 2.1(6) . . . . ?
C2 C10 C11 C26 156.1(4) . . . . ?
C9 C10 C11 C12 -141.7(4) . . . . ?
C2 C10 C11 C12 12.3(5) . . . . ?
C26 C11 C12 C13 -0.2(6) . . . . ?
C10 C11 C12 C13 143.9(4) . . . . ?
C26 C11 C12 C3 -145.6(4) . . . . ?
C10 C11 C12 C3 -1.5(5) . . . . ?
C4 C3 C12 C13 -2.6(6) . . . . ?
C2 C3 C12 C13 -154.9(4) . . . . ?
C4 C3 C12 C11 142.5(4) . . . . ?
C2 C3 C12 C11 -9.8(5) . . . . ?
C11 C12 C13 C14 -139.3(4) . . . . ?
C3 C12 C13 C14 1.5(6) . . . . ?
C11 C12 C13 C28 -0.2(6) . . . . ?
C3 C12 C13 C28 140.6(4) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C28 C13 C14 C15 -142.5(4) . . . . ?
C12 C13 C14 C30 141.8(4) . . . . ?
C28 C13 C14 C30 -1.4(5) . . . . ?
C13 C14 C15 C4 -1.8(6) . . . . ?
C30 C14 C15 C4 -138.3(4) . . . . ?
C13 C14 C15 C16 136.5(4) . . . . ?
C30 C14 C15 C16 0.0(6) . . . . ?
C3 C4 C15 C14 0.7(6) . . . . ?
C5 C4 C15 C14 143.0(4) . . . . ?
C3 C4 C15 C16 -141.8(4) . . . . ?
C5 C4 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C32 1.3(6) . . . . ?
C4 C15 C16 C32 144.2(4) . . . . ?
C14 C15 C16 C17 -143.7(4) . . . . ?
C4 C15 C16 C17 -0.9(5) . . . . ?
C6 C5 C17 C18 0.0(6) . . . . ?
C4 C5 C17 C18 -144.2(4) . . . . ?
C6 C5 C17 C16 143.6(4) . . . . ?
C4 C5 C17 C16 -0.6(5) . . . . ?
C32 C16 C17 C18 0.5(6) . . . . ?
C15 C16 C17 C18 145.2(4) . . . . ?
C32 C16 C17 C5 -143.9(4) . . . . ?
C15 C16 C17 C5 0.9(5) . . . . ?
C5 C17 C18 C19 1.7(6) . . . . ?
C16 C17 C18 C19 -138.1(4) . . . . ?
C5 C17 C18 C34 138.4(4) . . . . ?
C16 C17 C18 C34 -1.3(6) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C34 C18 C19 C20 -142.2(4) . . . . ?
C17 C18 C19 C36 141.3(4) . . . . ?
C34 C18 C19 C36 0.0(5) . . . . ?
C18 C19 C20 C6 -1.6(6) . . . . ?
C36 C19 C20 C6 -139.0(4) . . . . ?
C18 C19 C20 C21 138.3(4) . . . . ?
C36 C19 C20 C21 0.9(6) . . . . ?
C5 C6 C20 C19 3.3(6) . . . . ?
C1 C6 C20 C19 155.7(4) . . . . ?
C5 C6 C20 C21 -140.6(4) . . . . ?
C1 C6 C20 C21 11.8(5) . . . . ?
C8 C7 C21 C38 -1.4(6) . . . . ?
C1 C7 C21 C38 -155.8(4) . . . . ?
C8 C7 C21 C20 142.2(4) . . . . ?
C1 C7 C21 C20 -12.2(5) . . . . ?
C19 C20 C21 C38 -0.1(6) . . . . ?
C6 C20 C21 C38 144.6(4) . . . . ?
C19 C20 C21 C7 -144.5(4) . . . . ?
C6 C20 C21 C7 0.2(5) . . . . ?
C7 C8 C22 C39 -0.2(7) . . . . ?
C9 C8 C22 C39 143.6(4) . . . . ?
C7 C8 C22 C23 -143.2(4) . . . . ?
C9 C8 C22 C23 0.6(5) . . . . ?
C39 C22 C23 C42 0.1(6) . . . . ?
C8 C22 C23 C42 143.7(4) . . . . ?
C39 C22 C23 C24 -144.0(4) . . . . ?
C8 C22 C23 C24 -0.4(5) . . . . ?
C10 C9 C24 C25 -0.4(6) . . . . ?
C8 C9 C24 C25 -143.1(4) . . . . ?
C10 C9 C24 C23 142.9(4) . . . . ?
C8 C9 C24 C23 0.2(5) . . . . ?
C42 C23 C24 C25 0.4(6) . . . . ?
C22 C23 C24 C25 144.2(4) . . . . ?
C42 C23 C24 C9 -143.7(4) . . . . ?
C22 C23 C24 C9 0.1(5) . . . . ?
C9 C24 C25 C26 0.7(6) . . . . ?
C23 C24 C25 C26 -138.7(4) . . . . ?
C9 C24 C25 C44 137.7(4) . . . . ?
C23 C24 C25 C44 -1.7(6) . . . . ?
C10 C11 C26 C25 -1.7(6) . . . . ?
C12 C11 C26 C25 138.2(4) . . . . ?
C10 C11 C26 C27 -139.2(4) . . . . ?
C12 C11 C26 C27 0.7(6) . . . . ?
C24 C25 C26 C11 0.4(6) . . . . ?
C44 C25 C26 C11 -140.8(4) . . . . ?
C24 C25 C26 C27 142.1(4) . . . . ?
C44 C25 C26 C27 0.9(5) . . . . ?
C11 C26 C27 C28 -0.7(6) . . . . ?
C25 C26 C27 C28 -142.8(4) . . . . ?
C11 C26 C27 C45 141.8(4) . . . . ?
C25 C26 C27 C45 -0.4(4) . . . . ?
C45 C27 C28 C13 -137.0(4) . . . . ?
C26 C27 C28 C13 0.3(6) . . . . ?
C45 C27 C28 C29 1.4(6) . . . . ?
C26 C27 C28 C29 138.8(4) . . . . ?
C12 C13 C28 C27 0.1(6) . . . . ?
C14 C13 C28 C27 143.2(4) . . . . ?
C12 C13 C28 C29 -142.6(4) . . . . ?
C14 C13 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C47 -2.2(6) . . . . ?
C13 C28 C29 C47 140.8(4) . . . . ?
C27 C28 C29 C30 -142.4(4) . . . . ?
C13 C28 C29 C30 0.6(5) . . . . ?
C15 C14 C30 C31 -0.8(6) . . . . ?
C13 C14 C30 C31 -141.5(4) . . . . ?
C15 C14 C30 C29 142.5(4) . . . . ?
C13 C14 C30 C29 1.8(5) . . . . ?
C47 C29 C30 C31 1.9(6) . . . . ?
C28 C29 C30 C31 142.3(4) . . . . ?
C47 C29 C30 C14 -141.9(4) . . . . ?
C28 C29 C30 C14 -1.5(5) . . . . ?
C14 C30 C31 C32 0.4(6) . . . . ?
C29 C30 C31 C32 -138.9(4) . . . . ?
C14 C30 C31 C49 137.7(4) . . . . ?
C29 C30 C31 C49 -1.5(6) . . . . ?
C17 C16 C32 C31 138.8(4) . . . . ?
C15 C16 C32 C31 -1.7(6) . . . . ?
C17 C16 C32 C33 0.8(6) . . . . ?
C15 C16 C32 C33 -139.7(4) . . . . ?
C30 C31 C32 C16 0.9(6) . . . . ?
C49 C31 C32 C16 -141.4(4) . . . . ?
C30 C31 C32 C33 142.7(4) . . . . ?
C49 C31 C32 C33 0.4(5) . . . . ?
C16 C32 C33 C34 -1.2(6) . . . . ?
C31 C32 C33 C34 -143.4(4) . . . . ?
C16 C32 C33 C50 141.8(4) . . . . ?
C31 C32 C33 C50 -0.4(5) . . . . ?
C50 C33 C34 C35 -1.4(6) . . . . ?
C32 C33 C34 C35 137.2(4) . . . . ?
C50 C33 C34 C18 -138.2(4) . . . . ?
C32 C33 C34 C18 0.4(6) . . . . ?
C17 C18 C34 C33 0.9(6) . . . . ?
C19 C18 C34 C33 141.6(4) . . . . ?
C17 C18 C34 C35 -140.9(4) . . . . ?
C19 C18 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C52 1.5(6) . . . . ?
C18 C34 C35 C52 142.8(4) . . . . ?
C33 C34 C35 C36 -141.0(4) . . . . ?
C18 C34 C35 C36 0.4(5) . . . . ?
C52 C35 C36 C37 0.9(7) . . . . ?
C34 C35 C36 C37 142.8(4) . . . . ?
C52 C35 C36 C19 -142.3(4) . . . . ?
C34 C35 C36 C19 -0.4(5) . . . . ?
C20 C19 C36 C37 -1.9(6) . . . . ?
C18 C19 C36 C37 -143.8(4) . . . . ?
C20 C19 C36 C35 142.2(4) . . . . ?
C18 C19 C36 C35 0.3(5) . . . . ?
C35 C36 C37 C38 -137.0(4) . . . . ?
C19 C36 C37 C38 2.0(6) . . . . ?
C35 C36 C37 C54 -0.3(6) . . . . ?
C19 C36 C37 C54 138.7(4) . . . . ?
C7 C21 C38 C37 139.6(4) . . . . ?
C20 C21 C38 C37 0.2(6) . . . . ?
C7 C21 C38 C39 0.0(6) . . . . ?
C20 C21 C38 C39 -139.4(4) . . . . ?
C36 C37 C38 C21 -1.2(6) . . . . ?
C54 C37 C38 C21 -142.1(4) . . . . ?
C36 C37 C38 C39 141.8(4) . . . . ?
C54 C37 C38 C39 0.9(5) . . . . ?
C8 C22 C39 C38 -1.2(6) . . . . ?
C23 C22 C39 C38 137.8(4) . . . . ?
C8 C22 C39 C40 -138.2(4) . . . . ?
C23 C22 C39 C40 0.8(6) . . . . ?
C21 C38 C39 C22 1.3(6) . . . . ?
C37 C38 C39 C22 -142.5(4) . . . . ?
C21 C38 C39 C40 143.1(4) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C22 C39 C40 C41 -0.8(6) . . . . ?
C38 C39 C40 C41 -142.2(4) . . . . ?
C22 C39 C40 C54 141.6(4) . . . . ?
C38 C39 C40 C54 0.2(5) . . . . ?
C39 C40 C41 C42 0.0(6) . . . . ?
C54 C40 C41 C42 -137.9(4) . . . . ?
C39 C40 C41 C56 137.6(4) . . . . ?
C54 C40 C41 C56 -0.3(6) . . . . ?
C24 C23 C42 C41 138.4(4) . . . . ?
C22 C23 C42 C41 -1.0(6) . . . . ?
C24 C23 C42 C43 1.2(6) . . . . ?
C22 C23 C42 C43 -138.2(4) . . . . ?
C40 C41 C42 C23 0.9(6) . . . . ?
C56 C41 C42 C23 -141.2(4) . . . . ?
C40 C41 C42 C43 142.4(4) . . . . ?
C56 C41 C42 C43 0.4(5) . . . . ?
C23 C42 C43 C44 -1.5(6) . . . . ?
C41 C42 C43 C44 -143.0(4) . . . . ?
C23 C42 C43 C57 141.5(4) . . . . ?
C41 C42 C43 C57 -0.1(5) . . . . ?
C57 C43 C44 C25 -138.3(4) . . . . ?
C42 C43 C44 C25 0.2(6) . . . . ?
C57 C43 C44 C45 0.5(6) . . . . ?
C42 C43 C44 C45 139.1(4) . . . . ?
C24 C25 C44 C43 1.4(6) . . . . ?
C26 C25 C44 C43 142.0(4) . . . . ?
C24 C25 C44 C45 -141.7(4) . . . . ?
C26 C25 C44 C45 -1.2(5) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
C25 C44 C45 C46 142.5(4) . . . . ?
C43 C44 C45 C27 -142.7(4) . . . . ?
C25 C44 C45 C27 0.9(5) . . . . ?
C28 C27 C45 C46 0.2(6) . . . . ?
C26 C27 C45 C46 -141.9(4) . . . . ?
C28 C27 C45 C44 141.8(4) . . . . ?
C26 C27 C45 C44 -0.3(5) . . . . ?
C44 C45 C46 C58 1.1(6) . . . . ?
C27 C45 C46 C58 138.4(4) . . . . ?
C44 C45 C46 C47 -138.4(4) . . . . ?
C27 C45 C46 C47 -1.1(6) . . . . ?
C30 C29 C47 C48 -1.8(7) . . . . ?
C28 C29 C47 C48 -137.0(5) . . . . ?
C30 C29 C47 C46 136.6(5) . . . . ?
C28 C29 C47 C46 1.3(6) . . . . ?
C45 C46 C47 C29 0.3(6) . . . . ?
C58 C46 C47 C29 -143.4(4) . . . . ?
C45 C46 C47 C48 143.6(4) . . . . ?
C58 C46 C47 C48 -0.2(5) . . . . ?
C29 C47 C48 C49 1.3(7) . . . . ?
C46 C47 C48 C49 -141.7(4) . . . . ?
C29 C47 C48 C59 143.0(4) . . . . ?
C46 C47 C48 C59 0.0(5) . . . . ?
C47 C48 C49 C50 137.4(5) . . . . ?
C59 C48 C49 C50 0.1(6) . . . . ?
C47 C48 C49 C31 -0.9(6) . . . . ?
C59 C48 C49 C31 -138.2(4) . . . . ?
C30 C31 C49 C48 1.0(6) . . . . ?
C32 C31 C49 C48 142.9(4) . . . . ?
C30 C31 C49 C50 -142.2(4) . . . . ?
C32 C31 C49 C50 -0.3(5) . . . . ?
C34 C33 C50 C51 1.6(7) . . . . ?
C32 C33 C50 C51 -141.9(4) . . . . ?
C34 C33 C50 C49 143.8(4) . . . . ?
C32 C33 C50 C49 0.2(5) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
C31 C49 C50 C51 142.6(4) . . . . ?
C48 C49 C50 C33 -142.4(4) . . . . ?
C31 C49 C50 C33 0.1(5) . . . . ?
C33 C50 C51 C52 -1.9(7) . . . . ?
C49 C50 C51 C52 -140.2(4) . . . . ?
C33 C50 C51 C60 139.0(4) . . . . ?
C49 C50 C51 C60 0.8(6) . . . . ?
C36 C35 C52 C51 136.4(5) . . . . ?
C34 C35 C52 C51 -1.8(6) . . . . ?
C36 C35 C52 C53 -0.6(7) . . . . ?
C34 C35 C52 C53 -138.8(4) . . . . ?
C50 C51 C52 C35 2.1(7) . . . . ?
C60 C51 C52 C35 -142.4(4) . . . . ?
C50 C51 C52 C53 143.6(4) . . . . ?
C60 C51 C52 C53 -0.9(5) . . . . ?
C35 C52 C53 C54 -0.2(6) . . . . ?
C51 C52 C53 C54 -142.4(4) . . . . ?
C35 C52 C53 C55 142.8(4) . . . . ?
C51 C52 C53 C55 0.5(5) . . . . ?
C55 C53 C54 C37 -137.1(5) . . . . ?
C52 C53 C54 C37 0.8(6) . . . . ?
C55 C53 C54 C40 0.5(6) . . . . ?
C52 C53 C54 C40 138.4(4) . . . . ?
C36 C37 C54 C53 -0.5(6) . . . . ?
C38 C37 C54 C53 141.2(4) . . . . ?
C36 C37 C54 C40 -142.4(4) . . . . ?
C38 C37 C54 C40 -0.7(5) . . . . ?
C41 C40 C54 C53 0.1(6) . . . . ?
C39 C40 C54 C53 -142.4(4) . . . . ?
C41 C40 C54 C37 142.8(4) . . . . ?
C39 C40 C54 C37 0.3(5) . . . . ?
C54 C53 C55 C56 -0.9(7) . . . . ?
C52 C53 C55 C56 -143.0(4) . . . . ?
C54 C53 C55 C60 142.1(4) . . . . ?
C52 C53 C55 C60 0.0(5) . . . . ?
C53 C55 C56 C57 138.9(4) . . . . ?
C60 C55 C56 C57 -0.4(6) . . . . ?
C53 C55 C56 C41 0.6(6) . . . . ?
C60 C55 C56 C41 -138.7(4) . . . . ?
C40 C41 C56 C55 0.0(6) . . . . ?
C42 C41 C56 C55 142.3(4) . . . . ?
C40 C41 C56 C57 -142.9(4) . . . . ?
C42 C41 C56 C57 -0.5(5) . . . . ?
C44 C43 C57 C58 0.2(6) . . . . ?
C42 C43 C57 C58 -142.5(4) . . . . ?
C44 C43 C57 C56 142.4(4) . . . . ?
C42 C43 C57 C56 -0.3(5) . . . . ?
C55 C56 C57 C58 0.2(6) . . . . ?
C41 C56 C57 C58 143.0(4) . . . . ?
C55 C56 C57 C43 -142.4(4) . . . . ?
C41 C56 C57 C43 0.5(5) . . . . ?
C43 C57 C58 C59 138.1(4) . . . . ?
C56 C57 C58 C59 0.0(6) . . . . ?
C43 C57 C58 C46 -0.2(6) . . . . ?
C56 C57 C58 C46 -138.3(4) . . . . ?
C45 C46 C58 C57 -0.4(6) . . . . ?
C47 C46 C58 C57 143.1(4) . . . . ?
C45 C46 C58 C59 -143.3(4) . . . . ?
C47 C46 C58 C59 0.2(5) . . . . ?
C57 C58 C59 C60 0.1(6) . . . . ?
C46 C58 C59 C60 142.7(4) . . . . ?
C57 C58 C59 C48 -142.9(4) . . . . ?
C46 C58 C59 C48 -0.2(5) . . . . ?
C49 C48 C59 C60 -1.3(6) . . . . ?
C47 C48 C59 C60 -143.3(4) . . . . ?
C49 C48 C59 C58 142.2(4) . . . . ?
C47 C48 C59 C58 0.1(5) . . . . ?
C58 C59 C60 C51 -136.9(4) . . . . ?
C48 C59 C60 C51 2.2(6) . . . . ?
C58 C59 C60 C55 -0.4(6) . . . . ?
C48 C59 C60 C55 138.8(4) . . . . ?
C50 C51 C60 C59 -2.0(6) . . . . ?
C52 C51 C60 C59 142.6(4) . . . . ?
C50 C51 C60 C55 -143.7(4) . . . . ?
C52 C51 C60 C55 0.9(5) . . . . ?
C56 C55 C60 C59 0.5(6) . . . . ?
C53 C55 C60 C59 -142.7(4) . . . . ?
C56 C55 C60 C51 142.7(4) . . . . ?
C53 C55 C60 C51 -0.5(5) . . . . ?
C7 C1 C61 C62 -174.7(4) . . . . ?
C6 C1 C61 C62 77.1(5) . . . . ?
C2 C1 C61 C62 -49.1(5) . . . . ?
C1 C61 C62 C64 101.3(5) . . . . ?
C1 C61 C62 C63 -77.9(5) . . . . ?
C64 C62 C63 C67 -1.1(7) . . . . ?
C61 C62 C63 C67 178.1(4) . . . . ?
C63 C62 C64 C65 0.7(7) . . . . ?
C61 C62 C64 C65 -178.5(4) . . . . ?
C62 C64 C65 C66 0.0(7) . . . . ?
C64 C65 C66 C67 -0.3(7) . . . . ?
C65 C66 C67 C63 -0.1(8) . . . . ?
C62 C63 C67 C66 0.9(8) . . . . ?
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
1 0.000 0.000 0.500 204.9 6.2
2 0.249 -0.025 0.248 24.2 -0.4
3 0.751 0.025 0.752 24.2 -0.4
4 0.000 0.500 1.000 204.9 6.2
5 0.751 0.475 0.252 24.2 -0.4
6 0.249 0.525 0.748 24.2 -0.4
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17305854
