#------------------------------------------------------------------------------
#$Date: 2022-05-11 04:09:38 +0300 (Wed, 11 May 2022) $
#$Revision: 275317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244909.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_7244909
loop_
_publ_author_name
'Chang, Wei-Wei'
'He, Fa-Hui'
'García-Peñas, Alberto'
'Shekh, Mehdihasan I.'
'Li, Zong-Jun'
_publ_section_title
;
 Reactions of [60]fullerene with alkynes promoted by OH−
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              14018
_journal_page_last               14021
_journal_paper_doi               10.1039/D2RA01300B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C75 H12'
_chemical_formula_weight         912.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-04-25 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.3050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5241(16)
_cell_length_b                   10.0720(8)
_cell_length_c                   19.8797(16)
_cell_measurement_reflns_used    1848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.988
_cell_measurement_theta_min      0.971
_cell_volume                     3715.2(5)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23317
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    0.094
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0516
_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)+(0.0386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3346
_reflns_number_total             6567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01300b2.cif
_cod_data_source_block           W146
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244909
_shelx_shelxl_version_number     2019/2
_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   0.971
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_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_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 0.67367(15) 0.1330(3) 0.49687(15) 0.0323(8) Uani 1 1 d . . . . .
C2 C 0.75532(15) 0.1293(3) 0.50592(15) 0.0300(7) Uani 1 1 d . . . . .
C3 C 0.81055(16) 0.1634(3) 0.58389(16) 0.0297(7) Uani 1 1 d . . . . .
C4 C 0.79597(16) 0.2188(3) 0.63882(16) 0.0322(8) Uani 1 1 d . . . . .
C5 C 0.72123(17) 0.2222(3) 0.63067(17) 0.0329(8) Uani 1 1 d . . . . .
C6 C 0.66630(16) 0.1707(3) 0.56884(17) 0.0330(8) Uani 1 1 d . . . . .
C7 C 0.63601(15) -0.0029(3) 0.48156(15) 0.0319(8) Uani 1 1 d . . . . .
C8 C 0.66263(17) -0.1148(3) 0.46296(15) 0.0352(8) Uani 1 1 d . . . . .
C9 C 0.73683(17) -0.1190(3) 0.47078(15) 0.0322(8) Uani 1 1 d . . . . .
C10 C 0.78074(16) -0.0102(3) 0.49814(15) 0.0296(7) Uani 1 1 d . . . . .
C11 C 0.85411(16) -0.0292(3) 0.55182(17) 0.0344(8) Uani 1 1 d . . . . .
C12 C 0.87269(15) 0.0784(3) 0.60520(16) 0.0313(7) Uani 1 1 d . . . . .
C13 C 0.91887(15) 0.0560(3) 0.67920(17) 0.0376(8) Uani 1 1 d . . . . .
C14 C 0.90260(17) 0.1155(3) 0.73659(17) 0.0392(8) Uani 1 1 d . . . . .
C15 C 0.84229(18) 0.1941(3) 0.71613(16) 0.0364(8) Uani 1 1 d . . . . .
C16 C 0.79701(19) 0.1816(3) 0.75565(17) 0.0409(9) Uani 1 1 d . . . . .
C17 C 0.72255(18) 0.1993(3) 0.70270(17) 0.0355(8) Uani 1 1 d . . . . .
C18 C 0.66945(18) 0.1256(3) 0.71102(19) 0.0399(8) Uani 1 1 d . . . . .
C19 C 0.61226(17) 0.0703(3) 0.64531(19) 0.0392(8) Uani 1 1 d . . . . .
C20 C 0.61210(16) 0.0914(3) 0.57629(17) 0.0347(8) Uani 1 1 d . . . . .
C21 C 0.59332(15) -0.0156(3) 0.52246(17) 0.0350(8) Uani 1 1 d . . . . .
C22 C 0.57577(15) -0.1400(3) 0.54075(17) 0.0393(8) Uani 1 1 d . . . . .
C23 C 0.60263(16) -0.2574(3) 0.52051(17) 0.0417(9) Uani 1 1 d . . . . .
C24 C 0.64554(17) -0.2445(3) 0.48206(16) 0.0392(8) Uani 1 1 d . . . . .
C25 C 0.70878(19) -0.3287(3) 0.50226(16) 0.0411(9) Uani 1 1 d . . . . .
C26 C 0.76516(19) -0.2505(3) 0.49593(16) 0.0391(8) Uani 1 1 d . . . . .
C27 C 0.83646(18) -0.2691(3) 0.54606(17) 0.0374(8) Uani 1 1 d . . . . .
C28 C 0.88224(17) -0.1548(3) 0.57486(18) 0.0399(8) Uani 1 1 d . . . . .
C29 C 0.92936(16) -0.1796(3) 0.65233(19) 0.0420(9) Uani 1 1 d . . . . .
C30 C 0.94745(15) -0.0766(3) 0.70351(18) 0.0408(8) Uani 1 1 d . . . . .
C31 C 0.94897(15) -0.0985(4) 0.77572(17) 0.0426(9) Uani 1 1 d . . . . .
C32 C 0.92173(17) 0.0199(3) 0.79617(17) 0.0420(9) Uani 1 1 d . . . . .
C33 C 0.87830(18) 0.0090(3) 0.83383(16) 0.0413(9) Uani 1 1 d . . . . .
C34 C 0.8152(2) 0.0918(3) 0.81359(16) 0.0422(9) Uani 1 1 d . . . . .
C35 C 0.7585(2) 0.0138(3) 0.82051(17) 0.0424(9) Uani 1 1 d . . . . .
C36 C 0.68766(19) 0.0313(3) 0.77086(18) 0.0413(9) Uani 1 1 d . . . . .
C37 C 0.64127(17) -0.0838(3) 0.74208(18) 0.0410(9) Uani 1 1 d . . . . .
C38 C 0.59444(16) -0.0592(3) 0.66444(19) 0.0404(8) Uani 1 1 d . . . . .
C39 C 0.57684(15) -0.1617(3) 0.61325(18) 0.0398(8) Uani 1 1 d . . . . .
C40 C 0.60522(16) -0.2942(3) 0.63763(18) 0.0410(9) Uani 1 1 d . . . . .
C41 C 0.62114(18) -0.3529(3) 0.57984(18) 0.0413(9) Uani 1 1 d . . . . .
C42 C 0.68153(18) -0.4338(3) 0.59891(18) 0.0389(8) Uani 1 1 d . . . . .
C43 C 0.72593(19) -0.4215(3) 0.55872(18) 0.0434(9) Uani 1 1 d . . . . .
C44 C 0.8007(2) -0.4394(3) 0.61216(19) 0.0430(9) Uani 1 1 d . . . . .
C45 C 0.85493(19) -0.3645(3) 0.60575(19) 0.0427(9) Uani 1 1 d . . . . .
C46 C 0.91245(17) -0.3096(3) 0.67145(19) 0.0454(9) Uani 1 1 d . . . . .
C47 C 0.91324(17) -0.3310(3) 0.74089(19) 0.0438(9) Uani 1 1 d . . . . .
C48 C 0.93217(16) -0.2226(3) 0.79466(17) 0.0426(9) Uani 1 1 d . . . . .
C49 C 0.88708(17) -0.2348(3) 0.83365(16) 0.0412(9) Uani 1 1 d . . . . .
C50 C 0.86033(18) -0.1208(3) 0.85334(15) 0.0419(9) Uani 1 1 d . . . . .
C51 C 0.78727(18) -0.1173(3) 0.84488(16) 0.0398(8) Uani 1 1 d . . . . .
C52 C 0.74285(19) -0.2272(3) 0.81785(17) 0.0402(8) Uani 1 1 d . . . . .
C53 C 0.66855(18) -0.2098(3) 0.76522(18) 0.0393(8) Uani 1 1 d . . . . .
C54 C 0.64993(17) -0.3170(3) 0.71161(18) 0.0393(8) Uani 1 1 d . . . . .
C55 C 0.71316(18) -0.4015(3) 0.73187(18) 0.0393(8) Uani 1 1 d . . . . .
C56 C 0.77011(18) -0.3457(3) 0.79744(17) 0.0392(8) Uani 1 1 d . . . . .
C57 C 0.84116(18) -0.3490(3) 0.80530(17) 0.0409(9) Uani 1 1 d . . . . .
C58 C 0.85691(18) -0.4096(3) 0.74783(19) 0.0418(9) Uani 1 1 d . . . . .
C59 C 0.8017(2) -0.4621(3) 0.68455(19) 0.0424(9) Uani 1 1 d . . . . .
C60 C 0.72789(18) -0.4582(3) 0.67599(18) 0.0399(8) Uani 1 1 d . . . . .
C61 C 0.62750(17) 0.2299(3) 0.43922(17) 0.0393(8) Uani 1 1 d . . . . .
C62 C 0.58699(16) 0.3097(3) 0.39789(17) 0.0384(8) Uani 1 1 d . . . . .
C63 C 0.53758(15) 0.4088(3) 0.35294(17) 0.0329(8) Uani 1 1 d . . . . .
C64 C 0.50826(17) 0.4072(3) 0.27527(18) 0.0462(9) Uani 1 1 d . . . . .
H64 H 0.523121 0.343109 0.251149 0.055 Uiso 1 1 calc R U . . .
C65 C 0.45766(16) 0.4997(3) 0.23427(18) 0.0443(9) Uani 1 1 d . . . . .
H65 H 0.438932 0.498972 0.182615 0.053 Uiso 1 1 calc R U . . .
C66 C 0.43467(17) 0.5936(3) 0.2699(2) 0.0491(9) Uani 1 1 d . . . . .
H66 H 0.398904 0.653662 0.241907 0.059 Uiso 1 1 calc R U . . .
C67 C 0.46430(17) 0.5993(3) 0.34665(19) 0.0472(9) Uani 1 1 d . . . . .
H67 H 0.450200 0.664909 0.370583 0.057 Uiso 1 1 calc R U . . .
C68 C 0.51493(17) 0.5063(3) 0.38707(18) 0.0449(9) Uani 1 1 d . . . . .
H68 H 0.534490 0.509123 0.438752 0.054 Uiso 1 1 calc R U . . .
C69 C 0.76322(15) 0.2244(3) 0.44702(15) 0.0372(8) Uani 1 1 d . . . . .
H69A H 0.733714 0.190862 0.397484 0.045 Uiso 1 1 calc R U . . .
H69B H 0.745188 0.311637 0.451084 0.045 Uiso 1 1 calc R U . . .
C70 C 0.84006(16) 0.2375(3) 0.45676(15) 0.0318(8) Uani 1 1 d . . . . .
C71 C 0.88368(16) 0.3407(3) 0.50037(15) 0.0343(8) Uani 1 1 d . . . . .
H71 H 0.864651 0.402203 0.521988 0.041 Uiso 1 1 calc R U . . .
C72 C 0.95328(18) 0.3514(3) 0.51122(16) 0.0438(9) Uani 1 1 d . . . . .
H72 H 0.981726 0.419761 0.540609 0.053 Uiso 1 1 calc R U . . .
C73 C 0.98253(19) 0.2614(4) 0.47895(19) 0.0534(10) Uani 1 1 d . . . . .
H73 H 1.030109 0.270658 0.485986 0.064 Uiso 1 1 calc R U . . .
C74 C 0.94156(18) 0.1592(3) 0.43682(18) 0.0459(9) Uani 1 1 d . . . . .
H74 H 0.961503 0.097126 0.416408 0.055 Uiso 1 1 calc R U . . .
C75 C 0.87023(18) 0.1486(3) 0.42474(16) 0.0425(9) Uani 1 1 d . . . . .
H75 H 0.841963 0.080817 0.394617 0.051 Uiso 1 1 calc R U . . .
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
C61 C1 C7 109.2(2) . . ?
C61 C1 C6 105.5(2) . . ?
C7 C1 C6 99.3(2) . . ?
C61 C1 C2 112.9(2) . . ?
C7 C1 C2 114.4(2) . . ?
C6 C1 C2 114.3(2) . . ?
C3 C2 C10 100.0(2) . . ?
C3 C2 C69 110.6(2) . . ?
C10 C2 C69 109.6(2) . . ?
C3 C2 C1 113.4(2) . . ?
C10 C2 C1 113.2(2) . . ?
C69 C2 C1 109.7(2) . . ?
C4 C3 C12 118.4(3) . . ?
C4 C3 C2 125.8(3) . . ?
C12 C3 C2 110.3(2) . . ?
C3 C4 C15 120.7(3) . . ?
C3 C4 C5 119.6(3) . . ?
C15 C4 C5 107.6(3) . . ?
C6 C5 C17 119.4(3) . . ?
C6 C5 C4 120.7(3) . . ?
C17 C5 C4 108.1(3) . . ?
C5 C6 C20 119.9(3) . . ?
C5 C6 C1 123.7(3) . . ?
C20 C6 C1 110.3(3) . . ?
C8 C7 C21 119.4(3) . . ?
C8 C7 C1 124.1(3) . . ?
C21 C7 C1 110.2(3) . . ?
C7 C8 C24 120.2(3) . . ?
C7 C8 C9 120.8(3) . . ?
C24 C8 C9 107.7(3) . . ?
C10 C9 C26 119.6(3) . . ?
C10 C9 C8 119.7(3) . . ?
C26 C9 C8 108.0(3) . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 C2 125.3(3) . . ?
C11 C10 C2 110.0(3) . . ?
C28 C11 C10 121.6(3) . . ?
C28 C11 C12 119.9(3) . . ?
C10 C11 C12 107.9(3) . . ?
C13 C12 C3 121.8(3) . . ?
C13 C12 C11 120.1(3) . . ?
C3 C12 C11 107.8(3) . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 C30 119.8(3) . . ?
C14 C13 C30 108.3(3) . . ?
C15 C14 C32 121.4(3) . . ?
C15 C14 C13 119.1(3) . . ?
C32 C14 C13 107.2(3) . . ?
C14 C15 C4 121.0(3) . . ?
C14 C15 C16 119.4(3) . . ?
C4 C15 C16 107.9(3) . . ?
C34 C16 C17 120.7(3) . . ?
C34 C16 C15 119.9(3) . . ?
C17 C16 C15 108.4(3) . . ?
C18 C17 C5 121.5(3) . . ?
C18 C17 C16 119.1(3) . . ?
C5 C17 C16 107.9(3) . . ?
C17 C18 C36 120.8(3) . . ?
C17 C18 C19 118.4(3) . . ?
C36 C18 C19 108.5(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 C38 120.2(3) . . ?
C18 C19 C38 108.0(3) . . ?
C19 C20 C6 121.1(3) . . ?
C19 C20 C21 120.3(3) . . ?
C6 C20 C21 108.2(3) . . ?
C22 C21 C7 121.1(3) . . ?
C22 C21 C20 119.5(3) . . ?
C7 C21 C20 108.5(3) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 C39 119.9(3) . . ?
C23 C22 C39 108.1(3) . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 C41 120.2(3) . . ?
C22 C23 C41 108.6(3) . . ?
C23 C24 C8 120.5(3) . . ?
C23 C24 C25 119.4(3) . . ?
C8 C24 C25 108.1(3) . . ?
C43 C25 C26 120.1(3) . . ?
C43 C25 C24 120.3(3) . . ?
C26 C25 C24 108.1(3) . . ?
C27 C26 C9 121.1(3) . . ?
C27 C26 C25 120.1(3) . . ?
C9 C26 C25 108.0(3) . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 C45 120.4(3) . . ?
C28 C27 C45 107.9(3) . . ?
C11 C28 C27 119.3(3) . . ?
C11 C28 C29 120.3(3) . . ?
C27 C28 C29 108.1(3) . . ?
C30 C29 C46 120.2(3) . . ?
C30 C29 C28 119.9(3) . . ?
C46 C29 C28 108.0(3) . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 C13 119.9(3) . . ?
C31 C30 C13 107.8(3) . . ?
C48 C31 C30 120.4(3) . . ?
C48 C31 C32 119.6(3) . . ?
C30 C31 C32 107.9(3) . . ?
C33 C32 C14 118.8(3) . . ?
C33 C32 C31 119.9(3) . . ?
C14 C32 C31 108.8(3) . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 C50 120.5(3) . . ?
C34 C33 C50 107.0(3) . . ?
C16 C34 C33 119.9(3) . . ?
C16 C34 C35 119.2(3) . . ?
C33 C34 C35 108.6(3) . . ?
C36 C35 C51 120.9(3) . . ?
C36 C35 C34 120.3(3) . . ?
C51 C35 C34 107.2(3) . . ?
C35 C36 C18 119.9(3) . . ?
C35 C36 C37 119.6(3) . . ?
C18 C36 C37 107.8(3) . . ?
C53 C37 C38 120.0(3) . . ?
C53 C37 C36 119.8(3) . . ?
C38 C37 C36 107.9(3) . . ?
C39 C38 C19 119.6(3) . . ?
C39 C38 C37 120.1(3) . . ?
C19 C38 C37 107.9(3) . . ?
C38 C39 C22 120.5(3) . . ?
C38 C39 C40 119.9(3) . . ?
C22 C39 C40 107.7(3) . . ?
C54 C40 C41 120.3(3) . . ?
C54 C40 C39 119.8(3) . . ?
C41 C40 C39 107.7(3) . . ?
C42 C41 C23 120.4(3) . . ?
C42 C41 C40 119.9(3) . . ?
C23 C41 C40 107.9(3) . . ?
C41 C42 C60 119.7(3) . . ?
C41 C42 C43 119.6(3) . . ?
C60 C42 C43 108.4(3) . . ?
C25 C43 C42 120.1(3) . . ?
C25 C43 C44 119.9(3) . . ?
C42 C43 C44 107.5(3) . . ?
C45 C44 C59 120.2(3) . . ?
C45 C44 C43 120.0(3) . . ?
C59 C44 C43 107.9(3) . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 C27 119.6(3) . . ?
C46 C45 C27 108.3(3) . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 C29 119.9(3) . . ?
C45 C46 C29 107.7(3) . . ?
C46 C47 C58 120.4(3) . . ?
C46 C47 C48 119.8(3) . . ?
C58 C47 C48 108.1(3) . . ?
C31 C48 C49 120.8(3) . . ?
C31 C48 C47 119.5(3) . . ?
C49 C48 C47 107.3(3) . . ?
C50 C49 C57 119.7(3) . . ?
C50 C49 C48 119.9(3) . . ?
C57 C49 C48 108.7(3) . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 C33 119.2(3) . . ?
C51 C50 C33 108.5(3) . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 C35 119.5(3) . . ?
C50 C51 C35 108.6(3) . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 C56 119.8(3) . . ?
C53 C52 C56 108.2(3) . . ?
C37 C53 C52 120.3(3) . . ?
C37 C53 C54 119.8(3) . . ?
C52 C53 C54 107.9(3) . . ?
C40 C54 C53 120.4(3) . . ?
C40 C54 C55 120.0(3) . . ?
C53 C54 C55 107.9(3) . . ?
C60 C55 C56 120.8(3) . . ?
C60 C55 C54 119.4(3) . . ?
C56 C55 C54 107.7(3) . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 C52 119.8(3) . . ?
C55 C56 C52 108.3(3) . . ?
C56 C57 C49 120.1(3) . . ?
C56 C57 C58 119.7(3) . . ?
C49 C57 C58 108.4(3) . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 C47 119.7(3) . . ?
C57 C58 C47 107.4(3) . . ?
C58 C59 C44 120.0(3) . . ?
C58 C59 C60 120.2(3) . . ?
C44 C59 C60 108.0(3) . . ?
C55 C60 C42 120.6(3) . . ?
C55 C60 C59 119.3(3) . . ?
C42 C60 C59 108.2(3) . . ?
C62 C61 C1 173.1(3) . . ?
C61 C62 C63 175.8(3) . . ?
C68 C63 C64 118.3(3) . . ?
C68 C63 C62 119.1(3) . . ?
C64 C63 C62 122.5(3) . . ?
C65 C64 C63 120.5(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.9(3) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C67 120.6(3) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C68 C67 C66 118.9(3) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C67 C68 C63 121.7(3) . . ?
C67 C68 H68 119.1 . . ?
C63 C68 H68 119.1 . . ?
C70 C69 C2 113.1(2) . . ?
C70 C69 H69A 109.0 . . ?
C2 C69 H69A 109.0 . . ?
C70 C69 H69B 109.0 . . ?
C2 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C75 C70 C71 118.0(3) . . ?
C75 C70 C69 122.1(3) . . ?
C71 C70 C69 119.9(3) . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C73 120.7(3) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 119.5(3) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C70 121.2(3) . . ?
C74 C75 H75 119.4 . . ?
C70 C75 H75 119.4 . . ?
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 C61 1.496(4) . ?
C1 C7 1.537(4) . ?
C1 C6 1.549(4) . ?
C1 C2 1.608(4) . ?
C2 C3 1.518(4) . ?
C2 C10 1.530(4) . ?
C2 C69 1.574(3) . ?
C3 C4 1.369(4) . ?
C3 C12 1.441(4) . ?
C4 C15 1.442(4) . ?
C4 C5 1.472(4) . ?
C5 C6 1.366(4) . ?
C5 C17 1.439(4) . ?
C6 C20 1.427(4) . ?
C7 C8 1.370(4) . ?
C7 C21 1.433(4) . ?
C8 C24 1.445(4) . ?
C8 C9 1.464(4) . ?
C9 C10 1.374(4) . ?
C9 C26 1.448(4) . ?
C10 C11 1.438(4) . ?
C11 C28 1.384(4) . ?
C11 C12 1.450(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.449(4) . ?
C13 C30 1.456(4) . ?
C14 C15 1.376(4) . ?
C14 C32 1.445(4) . ?
C15 C16 1.456(4) . ?
C16 C34 1.385(4) . ?
C16 C17 1.449(4) . ?
C17 C18 1.386(4) . ?
C18 C36 1.441(4) . ?
C18 C19 1.443(4) . ?
C19 C20 1.387(4) . ?
C19 C38 1.448(4) . ?
C20 C21 1.450(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.432(4) . ?
C22 C39 1.449(4) . ?
C23 C24 1.397(4) . ?
C23 C41 1.441(4) . ?
C24 C25 1.456(4) . ?
C25 C43 1.385(4) . ?
C25 C26 1.449(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.441(4) . ?
C27 C45 1.446(4) . ?
C28 C29 1.448(4) . ?
C29 C30 1.388(4) . ?
C29 C46 1.447(4) . ?
C30 C31 1.440(4) . ?
C31 C48 1.390(4) . ?
C31 C32 1.447(4) . ?
C32 C33 1.392(4) . ?
C33 C34 1.445(4) . ?
C33 C50 1.455(4) . ?
C34 C35 1.458(4) . ?
C35 C36 1.376(4) . ?
C35 C51 1.443(4) . ?
C36 C37 1.453(4) . ?
C37 C53 1.384(4) . ?
C37 C38 1.449(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.454(4) . ?
C40 C54 1.380(4) . ?
C40 C41 1.448(4) . ?
C41 C42 1.394(4) . ?
C42 C60 1.438(4) . ?
C42 C43 1.451(4) . ?
C43 C44 1.456(4) . ?
C44 C45 1.395(4) . ?
C44 C59 1.449(4) . ?
C45 C46 1.445(4) . ?
C46 C47 1.390(4) . ?
C47 C58 1.456(4) . ?
C47 C48 1.460(4) . ?
C48 C49 1.444(4) . ?
C49 C50 1.399(4) . ?
C49 C57 1.440(4) . ?
C50 C51 1.436(4) . ?
C51 C52 1.388(4) . ?
C52 C53 1.445(4) . ?
C52 C56 1.448(4) . ?
C53 C54 1.449(4) . ?
C54 C55 1.457(4) . ?
C55 C60 1.392(4) . ?
C55 C56 1.442(4) . ?
C56 C57 1.399(4) . ?
C57 C58 1.448(4) . ?
C58 C59 1.389(4) . ?
C59 C60 1.450(4) . ?
C61 C62 1.195(4) . ?
C62 C63 1.431(4) . ?
C63 C68 1.383(4) . ?
C63 C64 1.397(4) . ?
C64 C65 1.373(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.380(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.382(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.374(4) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.510(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C75 1.388(4) . ?
C70 C71 1.404(4) . ?
C71 C72 1.355(4) . ?
C71 H71 0.9300 . ?
C72 C73 1.387(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.366(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.383(4) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
