#------------------------------------------------------------------------------
#$Date: 2021-05-14 00:37:00 +0300 (Fri, 14 May 2021) $
#$Revision: 265186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518712.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_4518712
loop_
_publ_author_name
'Maust, Ruth L.'
'Li, Penghao'
'Shao, Baihao'
'Zeitler, Sarah M.'
'Sun, Peiguan B.'
'Reid, Harrison W.'
'Zakharov, Lev N.'
'Golder, Matthew R.'
'Jasti, Ramesh'
_publ_section_title
;
 Controlled Polymerization of Norbornene Cycloparaphenylenes Expands
 Carbon Nanomaterials Design Space
;
_journal_name_full               'ACS Central Science'
_journal_paper_doi               10.1021/acscentsci.1c00345
_journal_year                    2021
_chemical_formula_sum            'C75 H68'
_chemical_formula_weight         969.29
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.334(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5747(3)
_cell_length_b                   28.3155(16)
_cell_length_c                   32.6239(17)
_cell_measurement_reflns_used    8212
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.54
_cell_measurement_theta_min      2.71
_cell_volume                     6071.8(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46166
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.698
_diffrn_reflns_theta_max         66.698
_diffrn_reflns_theta_min         2.066
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
Two pentane molecules (C5H12, 42 electrons) highly 
disordered inside the main molecule were tretaed 
by SQUEEZE. 
;
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0507
_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)+(0.0732P)²+0.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8605
_reflns_number_total             10685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc1c00345_si_005.cif
_cod_data_source_block           cu_jasti129_0m_a_sqd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518712
_shelx_shelxl_version_number     2014/7
_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   0.952
_shelx_estimated_absorpt_t_max   0.974
_platon_squeeze_void_probe_radius 1.20
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 1.0123(2) 0.12718(6) 0.80296(5) 0.0372(3) Uani 1 1 d . . . . .
C2 C 1.0016(2) 0.16924(6) 0.82534(4) 0.0370(3) Uani 1 1 d . . . . .
C3 C 0.8518(2) 0.16017(6) 0.85940(5) 0.0399(3) Uani 1 1 d . . . . .
H3A H 0.8557 0.1829 0.8829 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6471(2) 0.15281(7) 0.83824(5) 0.0467(4) Uani 1 1 d . . . . .
H4A H 0.5324 0.1731 0.8397 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6572(2) 0.11379(6) 0.81784(5) 0.0455(4) Uani 1 1 d . . . . .
H5A H 0.5495 0.1004 0.8018 0.055 Uiso 1 1 calc R U . . .
C6 C 0.8689(2) 0.09266(6) 0.82362(5) 0.0407(3) Uani 1 1 d . . . . .
H6A H 0.8853 0.0584 0.8172 0.049 Uiso 1 1 calc R U . . .
C7 C 0.9088(3) 0.10846(7) 0.86941(5) 0.0503(4) Uani 1 1 d . . . . .
H7A H 0.8159 0.0933 0.8889 0.060 Uiso 1 1 calc R U . . .
H7B H 1.0522 0.1046 0.8787 0.060 Uiso 1 1 calc R U . . .
C8 C 1.1253(2) 0.12397(6) 0.76735(5) 0.0385(3) Uani 1 1 d . . . . .
C9 C 1.2450(2) 0.16362(6) 0.75833(5) 0.0431(4) Uani 1 1 d . . . . .
H9A H 1.3374 0.1617 0.7364 0.052 Uiso 1 1 calc R U . . .
C10 C 1.2330(2) 0.20503(6) 0.78016(5) 0.0434(4) Uani 1 1 d . . . . .
H10A H 1.3165 0.2309 0.7728 0.052 Uiso 1 1 calc R U . . .
C11 C 1.1008(2) 0.21007(6) 0.81307(5) 0.0387(3) Uani 1 1 d . . . . .
C12 C 1.0470(2) 0.25849(6) 0.82653(5) 0.0403(3) Uani 1 1 d . . . . .
C13 C 1.1881(2) 0.29527(6) 0.82762(5) 0.0469(4) Uani 1 1 d . . . . .
H13A H 1.3293 0.2881 0.8288 0.056 Uiso 1 1 calc R U . . .
C14 C 1.1264(2) 0.34180(6) 0.82705(5) 0.0473(4) Uani 1 1 d . . . . .
H14A H 1.2261 0.3661 0.8280 0.057 Uiso 1 1 calc R U . . .
C15 C 0.9206(2) 0.35400(6) 0.82515(5) 0.0424(4) Uani 1 1 d . . . . .
C16 C 0.7826(3) 0.31758(6) 0.83008(6) 0.0498(4) Uani 1 1 d . . . . .
H16A H 0.6427 0.3249 0.8331 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8436(3) 0.27081(6) 0.83072(6) 0.0483(4) Uani 1 1 d . . . . .
H17A H 0.7450 0.2467 0.8341 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8456(2) 0.39964(6) 0.80807(5) 0.0400(3) Uani 1 1 d . . . . .
C19 C 0.6483(2) 0.41640(6) 0.81376(5) 0.0413(3) Uani 1 1 d . . . . .
H19A H 0.5753 0.4065 0.8370 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5578(2) 0.44721(6) 0.78593(5) 0.0397(3) Uani 1 1 d . . . . .
H20A H 0.4226 0.4577 0.7902 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6613(2) 0.46323(5) 0.75170(5) 0.0376(3) Uani 1 1 d . . . . .
C22 C 0.8670(2) 0.45203(6) 0.74990(5) 0.0417(4) Uani 1 1 d . . . . .
H22A H 0.9473 0.4661 0.7294 0.050 Uiso 1 1 calc R U . . .
C23 C 0.9562(2) 0.42098(6) 0.77733(5) 0.0434(4) Uani 1 1 d . . . . .
H23A H 1.0969 0.4139 0.7752 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5572(2) 0.48245(6) 0.71451(5) 0.0384(3) Uani 1 1 d . . . . .
C25 C 0.6568(2) 0.51030(5) 0.68580(5) 0.0394(3) Uani 1 1 d . . . . .
H25A H 0.7789 0.5261 0.6938 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5821(2) 0.51537(6) 0.64614(5) 0.0421(3) Uani 1 1 d . . . . .
H26A H 0.6538 0.5344 0.6273 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4027(2) 0.49292(6) 0.63330(5) 0.0414(4) Uani 1 1 d . . . . .
C28 C 0.2912(2) 0.47007(7) 0.66306(5) 0.0467(4) Uani 1 1 d . . . . .
H28A H 0.1604 0.4579 0.6561 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3674(2) 0.46478(6) 0.70266(5) 0.0443(4) Uani 1 1 d . . . . .
H29A H 0.2882 0.4487 0.7222 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3502(2) 0.48457(6) 0.58939(5) 0.0438(4) Uani 1 1 d . . . . .
C31 C 0.1510(3) 0.47890(7) 0.57472(6) 0.0545(4) Uani 1 1 d . . . . .
H31A H 0.0417 0.4903 0.5905 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1093(3) 0.45704(7) 0.53754(6) 0.0538(4) Uani 1 1 d . . . . .
H32A H -0.0279 0.4539 0.5281 0.065 Uiso 1 1 calc R U . . .
C33 C 0.2652(3) 0.43947(6) 0.51361(5) 0.0459(4) Uani 1 1 d . . . . .
C34 C 0.4625(3) 0.45074(7) 0.52594(5) 0.0514(4) Uani 1 1 d . . . . .
H34A H 0.5716 0.4431 0.5085 0.062 Uiso 1 1 calc R U . . .
C35 C 0.5043(3) 0.47290(7) 0.56303(5) 0.0489(4) Uani 1 1 d . . . . .
H35A H 0.6412 0.4802 0.5705 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2327(3) 0.40253(7) 0.48173(5) 0.0478(4) Uani 1 1 d . . . . .
C37 C 0.3733(3) 0.39473(6) 0.45096(5) 0.0479(4) Uani 1 1 d . . . . .
H37A H 0.4641 0.4193 0.4437 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3825(3) 0.35162(6) 0.43074(5) 0.0465(4) Uani 1 1 d . . . . .
H38A H 0.4803 0.3472 0.4101 0.056 Uiso 1 1 calc R U . . .
C39 C 0.2515(2) 0.31475(7) 0.44009(5) 0.0455(4) Uani 1 1 d . . . . .
C40 C 0.0942(2) 0.32524(7) 0.46654(6) 0.0528(4) Uani 1 1 d . . . . .
H40A H -0.0089 0.3024 0.4708 0.063 Uiso 1 1 calc R U . . .
C41 C 0.0849(3) 0.36804(7) 0.48663(6) 0.0540(4) Uani 1 1 d . . . . .
H41A H -0.0252 0.3741 0.5042 0.065 Uiso 1 1 calc R U . . .
C42 C 0.2980(2) 0.26491(6) 0.42931(5) 0.0449(4) Uani 1 1 d . . . . .
C43 C 0.1539(2) 0.22869(7) 0.43203(5) 0.0477(4) Uani 1 1 d . . . . .
H43A H 0.0135 0.2365 0.4323 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2110(2) 0.18198(7) 0.43439(5) 0.0476(4) Uani 1 1 d . . . . .
H44A H 0.1091 0.1584 0.4364 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4156(2) 0.16848(6) 0.43394(5) 0.0431(4) Uani 1 1 d . . . . .
C46 C 0.5550(3) 0.20381(7) 0.42519(5) 0.0496(4) Uani 1 1 d . . . . .
H46A H 0.6926 0.1955 0.4206 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4974(3) 0.25077(7) 0.42307(5) 0.0513(4) Uani 1 1 d . . . . .
H47A H 0.5969 0.2740 0.4172 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4891(2) 0.12275(6) 0.45085(5) 0.0422(4) Uani 1 1 d . . . . .
C49 C 0.6765(2) 0.10256(6) 0.44158(5) 0.0437(4) Uani 1 1 d . . . . .
H49A H 0.7419 0.1117 0.4172 0.052 Uiso 1 1 calc R U . . .
C50 C 0.7691(2) 0.06946(6) 0.46734(5) 0.0427(4) Uani 1 1 d . . . . .
H50A H 0.8969 0.0565 0.4603 0.051 Uiso 1 1 calc R U . . .
C51 C 0.6763(2) 0.05502(6) 0.50349(5) 0.0420(4) Uani 1 1 d . . . . .
C52 C 0.4780(2) 0.07058(7) 0.50936(5) 0.0472(4) Uani 1 1 d . . . . .
H52A H 0.4036 0.0582 0.5315 0.057 Uiso 1 1 calc R U . . .
C53 C 0.3872(2) 0.10341(7) 0.48384(5) 0.0471(4) Uani 1 1 d . . . . .
H53A H 0.2518 0.1132 0.4888 0.057 Uiso 1 1 calc R U . . .
C54 C 0.7882(2) 0.03383(6) 0.53911(5) 0.0420(4) Uani 1 1 d . . . . .
C55 C 0.6926(3) 0.00686(6) 0.56899(5) 0.0462(4) Uani 1 1 d . . . . .
H55A H 0.5676 -0.0085 0.5625 0.055 Uiso 1 1 calc R U . . .
C56 C 0.7789(3) 0.00238(6) 0.60794(5) 0.0470(4) Uani 1 1 d . . . . .
H56A H 0.7123 -0.0165 0.6277 0.056 Uiso 1 1 calc R U . . .
C57 C 0.9602(2) 0.02473(6) 0.61888(5) 0.0431(4) Uani 1 1 d . . . . .
C58 C 1.0670(2) 0.04593(7) 0.58742(5) 0.0484(4) Uani 1 1 d . . . . .
H58A H 1.1999 0.0579 0.5929 0.058 Uiso 1 1 calc R U . . .
C59 C 0.9827(2) 0.04985(7) 0.54842(5) 0.0482(4) Uani 1 1 d . . . . .
H59A H 1.0601 0.0639 0.5274 0.058 Uiso 1 1 calc R U . . .
C60 C 1.0184(2) 0.03633(6) 0.66210(5) 0.0408(3) Uani 1 1 d . . . . .
C61 C 1.2168(2) 0.04915(6) 0.67398(5) 0.0433(4) Uani 1 1 d . . . . .
H61A H 1.3265 0.0409 0.6570 0.052 Uiso 1 1 calc R U . . .
C62 C 1.2564(2) 0.07356(6) 0.70989(5) 0.0429(4) Uani 1 1 d . . . . .
H62A H 1.3927 0.0818 0.7171 0.052 Uiso 1 1 calc R U . . .
C63 C 1.0996(2) 0.08642(6) 0.73583(5) 0.0397(3) Uani 1 1 d . . . . .
C64 C 0.9064(2) 0.06853(6) 0.72653(5) 0.0436(4) Uani 1 1 d . . . . .
H64A H 0.7999 0.0731 0.7453 0.052 Uiso 1 1 calc R U . . .
C65 C 0.8671(2) 0.04427(6) 0.69047(5) 0.0435(4) Uani 1 1 d . . . . .
H65A H 0.7336 0.0327 0.6849 0.052 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 0.0181 0.0091 '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
C8 C1 C2 121.58(14) . . ?
C8 C1 C6 132.21(15) . . ?
C2 C1 C6 106.00(13) . . ?
C11 C2 C1 121.85(14) . . ?
C11 C2 C3 131.70(15) . . ?
C1 C2 C3 106.16(13) . . ?
C4 C3 C2 105.88(12) . . ?
C4 C3 C7 100.07(14) . . ?
C2 C3 C7 98.99(12) . . ?
C4 C3 H3A 116.4 . . ?
C2 C3 H3A 116.4 . . ?
C7 C3 H3A 116.4 . . ?
C5 C4 C3 107.28(15) . . ?
C5 C4 H4A 126.4 . . ?
C3 C4 H4A 126.4 . . ?
C4 C5 C6 109.27(15) . . ?
C4 C5 H5A 125.4 . . ?
C6 C5 H5A 125.4 . . ?
C5 C6 C1 105.44(13) . . ?
C5 C6 C7 97.90(13) . . ?
C1 C6 C7 98.38(13) . . ?
C5 C6 H6A 117.3 . . ?
C1 C6 H6A 117.3 . . ?
C7 C6 H6A 117.3 . . ?
C3 C7 C6 91.98(12) . . ?
C3 C7 H7A 113.3 . . ?
C6 C7 H7A 113.3 . . ?
C3 C7 H7B 113.3 . . ?
C6 C7 H7B 113.3 . . ?
H7A C7 H7B 110.6 . . ?
C1 C8 C9 115.67(15) . . ?
C1 C8 C63 124.65(14) . . ?
C9 C8 C63 118.77(14) . . ?
C10 C9 C8 122.23(14) . . ?
C10 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C9 C10 C11 121.77(15) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C2 C11 C10 115.99(15) . . ?
C2 C11 C12 124.47(14) . . ?
C10 C11 C12 118.41(14) . . ?
C17 C12 C13 116.76(16) . . ?
C17 C12 C11 119.78(14) . . ?
C13 C12 C11 122.29(14) . . ?
C14 C13 C12 121.21(15) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 C15 121.42(15) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 116.57(16) . . ?
C16 C15 C18 118.56(15) . . ?
C14 C15 C18 122.96(15) . . ?
C15 C16 C17 121.57(16) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C16 C17 C12 121.16(16) . . ?
C16 C17 H17A 119.4 . . ?
C12 C17 H17A 119.4 . . ?
C23 C18 C19 116.81(15) . . ?
C23 C18 C15 118.26(14) . . ?
C19 C18 C15 123.09(14) . . ?
C20 C19 C18 120.86(14) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 121.29(14) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C22 C21 C20 116.86(14) . . ?
C22 C21 C24 118.66(14) . . ?
C20 C21 C24 123.32(13) . . ?
C23 C22 C21 121.19(14) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C18 121.63(15) . . ?
C22 C23 H23A 119.2 . . ?
C18 C23 H23A 119.2 . . ?
C29 C24 C25 116.59(14) . . ?
C29 C24 C21 119.30(14) . . ?
C25 C24 C21 122.73(14) . . ?
C26 C25 C24 121.62(14) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C25 C26 C27 120.90(15) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C28 C27 C26 117.26(15) . . ?
C28 C27 C30 119.05(15) . . ?
C26 C27 C30 122.54(15) . . ?
C29 C28 C27 121.19(15) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C24 121.58(15) . . ?
C28 C29 H29A 119.2 . . ?
C24 C29 H29A 119.2 . . ?
C35 C30 C31 117.05(16) . . ?
C35 C30 C27 118.72(14) . . ?
C31 C30 C27 123.05(15) . . ?
C32 C31 C30 121.22(16) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C31 C32 C33 121.12(16) . . ?
C31 C32 H32A 119.4 . . ?
C33 C32 H32A 119.4 . . ?
C34 C33 C32 116.79(16) . . ?
C34 C33 C36 118.89(16) . . ?
C32 C33 C36 123.14(16) . . ?
C35 C34 C33 121.53(16) . . ?
C35 C34 H34A 119.2 . . ?
C33 C34 H34A 119.2 . . ?
C30 C35 C34 121.20(16) . . ?
C30 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C41 C36 C37 116.58(17) . . ?
C41 C36 C33 120.23(16) . . ?
C37 C36 C33 121.79(16) . . ?
C38 C37 C36 121.09(16) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C37 C38 C39 121.39(16) . . ?
C37 C38 H38A 119.3 . . ?
C39 C38 H38A 119.3 . . ?
C38 C39 C40 116.59(17) . . ?
C38 C39 C42 121.86(15) . . ?
C40 C39 C42 120.52(16) . . ?
C41 C40 C39 121.53(17) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C36 121.58(17) . . ?
C40 C41 H41A 119.2 . . ?
C36 C41 H41A 119.2 . . ?
C47 C42 C43 116.12(17) . . ?
C47 C42 C39 120.50(15) . . ?
C43 C42 C39 122.44(15) . . ?
C44 C43 C42 121.55(16) . . ?
C44 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
C43 C44 C45 121.52(15) . . ?
C43 C44 H44A 119.2 . . ?
C45 C44 H44A 119.2 . . ?
C46 C45 C44 116.36(17) . . ?
C46 C45 C48 119.60(15) . . ?
C44 C45 C48 122.62(14) . . ?
C47 C46 C45 121.40(16) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C46 C47 C42 121.80(16) . . ?
C46 C47 H47A 119.1 . . ?
C42 C47 H47A 119.1 . . ?
C53 C48 C49 116.64(16) . . ?
C53 C48 C45 118.18(15) . . ?
C49 C48 C45 123.88(14) . . ?
C50 C49 C48 121.42(14) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C49 C50 C51 120.82(15) . . ?
C49 C50 H50A 119.6 . . ?
C51 C50 H50A 119.6 . . ?
C52 C51 C50 116.76(15) . . ?
C52 C51 C54 117.87(14) . . ?
C50 C51 C54 123.94(14) . . ?
C53 C52 C51 121.65(15) . . ?
C53 C52 H52A 119.2 . . ?
C51 C52 H52A 119.2 . . ?
C52 C53 C48 121.60(15) . . ?
C52 C53 H53A 119.2 . . ?
C48 C53 H53A 119.2 . . ?
C59 C54 C55 116.98(15) . . ?
C59 C54 C51 118.48(15) . . ?
C55 C54 C51 122.89(14) . . ?
C56 C55 C54 120.56(16) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 121.64(15) . . ?
C55 C56 H56A 119.2 . . ?
C57 C56 H56A 119.2 . . ?
C56 C57 C58 116.84(15) . . ?
C56 C57 C60 122.97(14) . . ?
C58 C57 C60 118.65(15) . . ?
C59 C58 C57 121.00(16) . . ?
C59 C58 H58A 119.5 . . ?
C57 C58 H58A 119.5 . . ?
C58 C59 C54 121.67(15) . . ?
C58 C59 H59A 119.2 . . ?
C54 C59 H59A 119.2 . . ?
C65 C60 C61 116.70(15) . . ?
C65 C60 C57 119.53(14) . . ?
C61 C60 C57 122.47(14) . . ?
C62 C61 C60 121.43(14) . . ?
C62 C61 H61A 119.3 . . ?
C60 C61 H61A 119.3 . . ?
C61 C62 C63 121.15(15) . . ?
C61 C62 H62A 119.4 . . ?
C63 C62 H62A 119.4 . . ?
C64 C63 C62 117.08(15) . . ?
C64 C63 C8 119.88(14) . . ?
C62 C63 C8 122.15(14) . . ?
C65 C64 C63 121.13(14) . . ?
C65 C64 H64A 119.4 . . ?
C63 C64 H64A 119.4 . . ?
C64 C65 C60 121.59(15) . . ?
C64 C65 H65A 119.2 . . ?
C60 C65 H65A 119.2 . . ?
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 C8 1.396(2) . ?
C1 C2 1.399(2) . ?
C1 C6 1.526(2) . ?
C2 C11 1.391(2) . ?
C2 C3 1.524(2) . ?
C3 C4 1.513(2) . ?
C3 C7 1.544(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.292(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.523(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.576(2) . ?
C6 H6A 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.406(2) . ?
C8 C63 1.486(2) . ?
C9 C10 1.375(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.405(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.485(2) . ?
C12 C17 1.392(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.378(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(2) . ?
C15 C18 1.487(2) . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.391(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.384(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.397(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C24 1.483(2) . ?
C22 C23 1.376(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.391(2) . ?
C24 C25 1.399(2) . ?
C25 C26 1.380(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.390(2) . ?
C27 C30 1.485(2) . ?
C28 C29 1.383(2) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.384(2) . ?
C30 C31 1.393(2) . ?
C31 C32 1.384(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(2) . ?
C33 C36 1.487(2) . ?
C34 C35 1.385(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C41 1.390(3) . ?
C36 C37 1.398(3) . ?
C37 C38 1.390(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.392(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.394(2) . ?
C39 C42 1.488(3) . ?
C40 C41 1.380(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C47 1.390(2) . ?
C42 C43 1.400(2) . ?
C43 C44 1.377(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.399(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(2) . ?
C45 C48 1.484(2) . ?
C46 C47 1.384(3) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C53 1.393(2) . ?
C48 C49 1.398(2) . ?
C49 C50 1.390(2) . ?
C49 H49A 0.9500 . ?
C50 C51 1.401(2) . ?
C50 H50A 0.9500 . ?
C51 C52 1.394(2) . ?
C51 C54 1.487(2) . ?
C52 C53 1.375(3) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 C59 1.384(2) . ?
C54 C55 1.399(2) . ?
C55 C56 1.385(2) . ?
C55 H55A 0.9500 . ?
C56 C57 1.389(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.393(2) . ?
C57 C60 1.489(2) . ?
C58 C59 1.381(2) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 C65 1.393(2) . ?
C60 C61 1.400(2) . ?
C61 C62 1.380(2) . ?
C61 H61A 0.9500 . ?
C62 C63 1.397(2) . ?
C62 H62A 0.9500 . ?
C63 C64 1.395(2) . ?
C64 C65 1.381(2) . ?
C64 H64A 0.9500 . ?
C65 H65A 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
C8 C1 C2 C11 0.7(2) . . . . ?
C6 C1 C2 C11 -174.58(13) . . . . ?
C8 C1 C2 C3 175.21(13) . . . . ?
C6 C1 C2 C3 -0.07(15) . . . . ?
C11 C2 C3 C4 107.79(18) . . . . ?
C1 C2 C3 C4 -65.97(15) . . . . ?
C11 C2 C3 C7 -148.97(16) . . . . ?
C1 C2 C3 C7 37.27(14) . . . . ?
C2 C3 C4 C5 67.30(17) . . . . ?
C7 C3 C4 C5 -35.14(17) . . . . ?
C3 C4 C5 C6 -0.49(18) . . . . ?
C4 C5 C6 C1 -66.11(17) . . . . ?
C4 C5 C6 C7 34.90(17) . . . . ?
C8 C1 C6 C5 -110.16(18) . . . . ?
C2 C1 C6 C5 64.41(15) . . . . ?
C8 C1 C6 C7 149.19(16) . . . . ?
C2 C1 C6 C7 -36.24(14) . . . . ?
C4 C3 C7 C6 52.08(13) . . . . ?
C2 C3 C7 C6 -55.95(13) . . . . ?
C5 C6 C7 C3 -51.22(13) . . . . ?
C1 C6 C7 C3 55.76(13) . . . . ?
C2 C1 C8 C9 7.1(2) . . . . ?
C6 C1 C8 C9 -178.98(15) . . . . ?
C2 C1 C8 C63 -161.80(14) . . . . ?
C6 C1 C8 C63 12.1(2) . . . . ?
C1 C8 C9 C10 -7.7(2) . . . . ?
C63 C8 C9 C10 161.90(14) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C1 C2 C11 C10 -8.0(2) . . . . ?
C3 C2 C11 C10 179.07(14) . . . . ?
C1 C2 C11 C12 159.65(14) . . . . ?
C3 C2 C11 C12 -13.3(2) . . . . ?
C9 C10 C11 C2 7.5(2) . . . . ?
C9 C10 C11 C12 -160.97(14) . . . . ?
C2 C11 C12 C17 -38.6(2) . . . . ?
C10 C11 C12 C17 128.72(16) . . . . ?
C2 C11 C12 C13 154.15(15) . . . . ?
C10 C11 C12 C13 -38.5(2) . . . . ?
C17 C12 C13 C14 -8.9(2) . . . . ?
C11 C12 C13 C14 158.71(16) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 9.4(2) . . . . ?
C13 C14 C15 C18 -154.65(17) . . . . ?
C14 C15 C16 C17 -9.3(3) . . . . ?
C18 C15 C16 C17 155.44(17) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C13 C12 C17 C16 8.9(3) . . . . ?
C11 C12 C17 C16 -158.96(17) . . . . ?
C16 C15 C18 C23 -133.84(17) . . . . ?
C14 C15 C18 C23 29.9(2) . . . . ?
C16 C15 C18 C19 30.2(2) . . . . ?
C14 C15 C18 C19 -166.09(16) . . . . ?
C23 C18 C19 C20 10.0(2) . . . . ?
C15 C18 C19 C20 -154.22(16) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C19 C20 C21 C22 -8.5(2) . . . . ?
C19 C20 C21 C24 158.98(15) . . . . ?
C20 C21 C22 C23 9.2(2) . . . . ?
C24 C21 C22 C23 -158.86(16) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C19 C18 C23 C22 -9.3(2) . . . . ?
C15 C18 C23 C22 155.67(16) . . . . ?
C22 C21 C24 C29 134.69(16) . . . . ?
C20 C21 C24 C29 -32.6(2) . . . . ?
C22 C21 C24 C25 -31.4(2) . . . . ?
C20 C21 C24 C25 161.29(15) . . . . ?
C29 C24 C25 C26 -7.4(2) . . . . ?
C21 C24 C25 C26 159.04(15) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
C25 C26 C27 C28 7.3(2) . . . . ?
C25 C26 C27 C30 -160.31(15) . . . . ?
C26 C27 C28 C29 -7.8(2) . . . . ?
C30 C27 C28 C29 160.24(16) . . . . ?
C27 C28 C29 C24 0.7(3) . . . . ?
C25 C24 C29 C28 6.9(2) . . . . ?
C21 C24 C29 C28 -160.03(16) . . . . ?
C28 C27 C30 C35 -130.22(17) . . . . ?
C26 C27 C30 C35 37.2(2) . . . . ?
C28 C27 C30 C31 37.0(2) . . . . ?
C26 C27 C30 C31 -155.59(18) . . . . ?
C35 C30 C31 C32 7.9(3) . . . . ?
C27 C30 C31 C32 -159.49(18) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 C34 -8.7(3) . . . . ?
C31 C32 C33 C36 158.66(18) . . . . ?
C32 C33 C34 C35 8.3(3) . . . . ?
C36 C33 C34 C35 -159.62(18) . . . . ?
C31 C30 C35 C34 -8.4(3) . . . . ?
C27 C30 C35 C34 159.62(17) . . . . ?
C33 C34 C35 C30 0.2(3) . . . . ?
C34 C33 C36 C41 135.27(19) . . . . ?
C32 C33 C36 C41 -31.9(3) . . . . ?
C34 C33 C36 C37 -30.8(3) . . . . ?
C32 C33 C36 C37 162.09(17) . . . . ?
C41 C36 C37 C38 -9.3(2) . . . . ?
C33 C36 C37 C38 157.16(16) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C38 C39 C40 8.3(2) . . . . ?
C37 C38 C39 C42 -160.15(16) . . . . ?
C38 C39 C40 C41 -8.3(3) . . . . ?
C42 C39 C40 C41 160.32(17) . . . . ?
C39 C40 C41 C36 -0.6(3) . . . . ?
C37 C36 C41 C40 9.4(3) . . . . ?
C33 C36 C41 C40 -157.32(18) . . . . ?
C38 C39 C42 C47 22.8(2) . . . . ?
C40 C39 C42 C47 -145.24(16) . . . . ?
C38 C39 C42 C43 -168.78(15) . . . . ?
C40 C39 C42 C43 23.2(2) . . . . ?
C47 C42 C43 C44 9.1(2) . . . . ?
C39 C42 C43 C44 -159.76(16) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C43 C44 C45 C46 -8.8(2) . . . . ?
C43 C44 C45 C48 157.51(16) . . . . ?
C44 C45 C46 C47 9.2(2) . . . . ?
C48 C45 C46 C47 -157.57(17) . . . . ?
C45 C46 C47 C42 -0.4(3) . . . . ?
C43 C42 C47 C46 -8.8(2) . . . . ?
C39 C42 C47 C46 160.35(17) . . . . ?
C46 C45 C48 C53 134.69(17) . . . . ?
C44 C45 C48 C53 -31.2(2) . . . . ?
C46 C45 C48 C49 -31.8(2) . . . . ?
C44 C45 C48 C49 162.34(16) . . . . ?
C53 C48 C49 C50 -8.7(2) . . . . ?
C45 C48 C49 C50 158.01(15) . . . . ?
C48 C49 C50 C51 0.4(2) . . . . ?
C49 C50 C51 C52 8.1(2) . . . . ?
C49 C50 C51 C54 -157.92(16) . . . . ?
C50 C51 C52 C53 -8.4(3) . . . . ?
C54 C51 C52 C53 158.55(17) . . . . ?
C51 C52 C53 C48 0.0(3) . . . . ?
C49 C48 C53 C52 8.5(2) . . . . ?
C45 C48 C53 C52 -158.95(16) . . . . ?
C52 C51 C54 C59 -130.63(18) . . . . ?
C50 C51 C54 C59 35.3(2) . . . . ?
C52 C51 C54 C55 34.3(2) . . . . ?
C50 C51 C54 C55 -159.85(17) . . . . ?
C59 C54 C55 C56 8.8(3) . . . . ?
C51 C54 C55 C56 -156.31(17) . . . . ?
C54 C55 C56 C57 0.8(3) . . . . ?
C55 C56 C57 C58 -9.4(3) . . . . ?
C55 C56 C57 C60 156.24(17) . . . . ?
C56 C57 C58 C59 8.4(3) . . . . ?
C60 C57 C58 C59 -157.89(17) . . . . ?
C57 C58 C59 C54 1.3(3) . . . . ?
C55 C54 C59 C58 -9.8(3) . . . . ?
C51 C54 C59 C58 155.93(18) . . . . ?
C56 C57 C60 C65 -27.8(2) . . . . ?
C58 C57 C60 C65 137.61(17) . . . . ?
C56 C57 C60 C61 165.65(16) . . . . ?
C58 C57 C60 C61 -29.0(2) . . . . ?
C65 C60 C61 C62 -7.5(2) . . . . ?
C57 C60 C61 C62 159.39(16) . . . . ?
C60 C61 C62 C63 0.0(3) . . . . ?
C61 C62 C63 C64 7.8(2) . . . . ?
C61 C62 C63 C8 -161.42(15) . . . . ?
C1 C8 C63 C64 35.8(2) . . . . ?
C9 C8 C63 C64 -132.79(16) . . . . ?
C1 C8 C63 C62 -155.26(15) . . . . ?
C9 C8 C63 C62 36.1(2) . . . . ?
C62 C63 C64 C65 -8.0(2) . . . . ?
C8 C63 C64 C65 161.42(15) . . . . ?
C63 C64 C65 C60 0.5(3) . . . . ?
C61 C60 C65 C64 7.3(2) . . . . ?
C57 C60 C65 C64 -160.04(16) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.784 0.238 0.127 521 120 ' '
2 0.587 0.262 0.627 521 120 ' '
3 0.210 0.738 0.373 521 120 ' '
4 0.396 0.762 0.873 521 120 ' '
