#------------------------------------------------------------------------------
#$Date: 2022-04-26 01:03:19 +0300 (Tue, 26 Apr 2022) $
#$Revision: 274667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130012.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_7130012
loop_
_publ_author_name
'Wang, Kaiya'
'Huang, Xingyi'
'Mohan, Makesh'
'Zhang, Kaituo'
'Zuo, Minzan'
'Shen, Yuhong'
'Zhao, Yue'
'Niemeyer, Jochen'
'Hu, Xiao-Yu'
_publ_section_title
;
 Tetraphenylethylene embedded [15]paracyclophane: AIEgen and macrocycle
 merged novel supramolecular hosts used for sensing Ni2+ ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01491B
_journal_year                    2022
_chemical_formula_moiety         'C70 H56'
_chemical_formula_sum            'C70 H56'
_chemical_formula_weight         897.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.781(3)
_cell_angle_beta                 90.797(3)
_cell_angle_gamma                99.727(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0998(10)
_cell_length_b                   12.6272(12)
_cell_length_c                   17.4091(13)
_cell_measurement_reflns_used    3214
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.526
_cell_measurement_theta_min      2.443
_cell_volume                     2619.9(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24807
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         1.980
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.8505.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0778
_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)+(0.0919P)²+0.0089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5189
_reflns_number_total             11975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01491b3.cif
_cod_data_source_block           a_sq
_cod_database_code               7130012
_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_max   0.994
_shelx_estimated_absorpt_t_min   0.992
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C29(H29A,H29B), C8(H8A,H8B), C22(H22A,H22B), C50(H50A,H50B),
 C43(H43A,H43B), C57(H57A,H57B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C7(H7), C69(H69), C70(H70), C66(H66), C42(H42), C6(H6), C41(H41),
 C31(H31), C34(H34), C24(H24), C25(H25), C35(H35), C32(H32), C27(H27), C38(H38),
  C3(H3), C18(H18), C28(H28), C14(H14), C13(H13), C20(H20), C56(H56), C21(H21),
 C39(H39), C17(H17), C10(H10), C45(H45), C62(H62), C55(H55), C60(H60), C49(H49),
  C4(H4), C48(H48), C46(H46), C63(H63), C59(H59), C52(H52), C53(H53), C11(H11)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C68 C 0.4625(2) 0.5482(2) 0.32460(16) 0.0426(7) Uani 1 1 d . . . . .
C33 C 0.3647(3) 0.2565(2) 0.39161(16) 0.0456(7) Uani 1 1 d . . . . .
C1 C 0.3829(2) 0.3762(2) 0.38523(15) 0.0419(7) Uani 1 1 d . . . . .
C36 C 0.4471(2) 0.4289(2) 0.33058(15) 0.0422(7) Uani 1 1 d . . . . .
C67 C 0.3758(3) 0.6003(2) 0.30402(16) 0.0489(8) Uani 1 1 d . . . . .
H67 H 0.303820 0.561313 0.296636 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3227(2) 0.4317(2) 0.44427(16) 0.0443(7) Uani 1 1 d . . . . .
C7 C 0.3659(3) 0.5289(2) 0.48108(16) 0.0480(8) Uani 1 1 d . . . . .
H7 H 0.437403 0.563568 0.469359 0.058 Uiso 1 1 calc R U . . .
C69 C 0.5683(3) 0.6108(2) 0.33645(17) 0.0493(8) Uani 1 1 d . . . . .
H69 H 0.628330 0.577886 0.350638 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5055(2) 0.3769(2) 0.26909(16) 0.0453(7) Uani 1 1 d . . . . .
C70 C 0.5856(3) 0.7204(3) 0.32756(18) 0.0544(8) Uani 1 1 d . . . . .
H70 H 0.656763 0.760303 0.336737 0.065 Uiso 1 1 calc R U . . .
C66 C 0.3950(3) 0.7112(2) 0.29417(17) 0.0498(8) Uani 1 1 d . . . . .
H66 H 0.335275 0.744333 0.279703 0.060 Uiso 1 1 calc R U . . .
C65 C 0.4984(3) 0.7723(2) 0.30507(17) 0.0485(8) Uani 1 1 d . . . . .
C42 C 0.5568(3) 0.2868(2) 0.27655(18) 0.0512(8) Uani 1 1 d . . . . .
H42 H 0.556702 0.254560 0.323883 0.061 Uiso 1 1 calc R U . . .
C61 C 0.5785(3) 0.9173(2) 0.21684(19) 0.0495(8) Uani 1 1 d . . . . .
C6 C 0.3046(3) 0.5753(2) 0.53478(17) 0.0535(8) Uani 1 1 d . . . . .
H6 H 0.336227 0.640732 0.558325 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3236(3) 0.0328(2) 0.41148(18) 0.0525(8) Uani 1 1 d . . . . .
C26 C 0.2248(3) -0.1135(2) 0.49255(19) 0.0523(8) Uani 1 1 d . . . . .
C41 C 0.6073(3) 0.2446(3) 0.21557(18) 0.0544(8) Uani 1 1 d . . . . .
H41 H 0.640245 0.184205 0.222844 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2900(3) 0.0755(2) 0.34559(17) 0.0524(8) Uani 1 1 d . . . . .
H31 H 0.252985 0.029877 0.306974 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3999(3) 0.2131(2) 0.45774(17) 0.0558(9) Uani 1 1 d . . . . .
H34 H 0.437226 0.258467 0.496356 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0853(3) -0.1482(2) 0.6200(2) 0.0558(9) Uani 1 1 d . . . . .
C64 C 0.5200(3) 0.8924(2) 0.29092(18) 0.0566(9) Uani 1 1 d . . . . .
H64A H 0.449027 0.918487 0.289923 0.068 Uiso 1 1 calc R U . . .
H64B H 0.565378 0.929816 0.332983 0.068 Uiso 1 1 calc R U . . .
C9 C 0.0839(3) 0.5061(3) 0.6753(2) 0.0609(10) Uani 1 1 d . . . . .
C24 C 0.2007(3) -0.1405(2) 0.62727(19) 0.0600(9) Uani 1 1 d . . . . .
H24 H 0.232440 -0.146436 0.675555 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2694(3) -0.1241(2) 0.56484(19) 0.0556(9) Uani 1 1 d . . . . .
H25 H 0.346415 -0.120206 0.571387 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1977(3) 0.5283(2) 0.55503(19) 0.0601(9) Uani 1 1 d . . . . .
C40 C 0.6112(3) 0.2882(3) 0.14392(18) 0.0555(9) Uani 1 1 d . . . . .
C35 C 0.3804(3) 0.1032(3) 0.46743(18) 0.0600(9) Uani 1 1 d . . . . .
H35 H 0.405768 0.075904 0.512170 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3102(3) 0.1869(3) 0.33504(17) 0.0523(8) Uani 1 1 d . . . . .
H32 H 0.286705 0.214000 0.289671 0.063 Uiso 1 1 calc R U . . .
C44 C 0.7230(3) 0.3251(3) 0.02364(19) 0.0599(9) Uani 1 1 d . . . . .
C27 C 0.1100(3) -0.1237(3) 0.4851(2) 0.0648(10) Uani 1 1 d . . . . .
H27 H 0.078087 -0.119122 0.436708 0.078 Uiso 1 1 calc R U . . .
C38 C 0.5108(3) 0.4214(3) 0.19676(18) 0.0578(9) Uani 1 1 d . . . . .
H38 H 0.479164 0.482534 0.189194 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2161(3) 0.3830(3) 0.46609(19) 0.0622(10) Uani 1 1 d . . . . .
H3 H 0.184941 0.316723 0.443645 0.075 Uiso 1 1 calc R U . . .
C18 C 0.0416(3) 0.0461(3) 0.69121(19) 0.0608(9) Uani 1 1 d . . . . .
H18 H 0.080706 0.044187 0.645707 0.073 Uiso 1 1 calc R U . . .
C12 C -0.0028(4) 0.3508(3) 0.7803(2) 0.0651(10) Uani 1 1 d . . . . .
C28 C 0.0412(3) -0.1406(3) 0.5477(2) 0.0639(10) Uani 1 1 d . . . . .
H28 H -0.036037 -0.146778 0.540774 0.077 Uiso 1 1 calc R U . . .
C14 C -0.0281(3) 0.4532(3) 0.6698(2) 0.0653(10) Uani 1 1 d . . . . .
H14 H -0.075013 0.469894 0.630883 0.078 Uiso 1 1 calc R U . . .
C58 C 0.6917(3) 0.9597(3) 0.0785(2) 0.0635(10) Uani 1 1 d . . . . .
C19 C -0.0011(3) -0.0491(3) 0.72495(19) 0.0597(9) Uani 1 1 d . . . . .
C13 C -0.0684(3) 0.3775(3) 0.7214(2) 0.0665(10) Uani 1 1 d . . . . .
H13 H -0.142448 0.342965 0.716479 0.080 Uiso 1 1 calc R U . . .
C20 C -0.0602(3) -0.0429(3) 0.79178(18) 0.0634(10) Uani 1 1 d . . . . .
H20 H -0.090882 -0.105736 0.815593 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0304(3) 0.1501(3) 0.79140(19) 0.0653(10) Uani 1 1 d . . . . .
C51 C 0.8489(3) 0.6901(3) -0.09157(19) 0.0643(10) Uani 1 1 d . . . . .
C56 C 0.9202(3) 0.7586(3) -0.0436(2) 0.0700(10) Uani 1 1 d . . . . .
H56 H 0.990024 0.741877 -0.030874 0.084 Uiso 1 1 calc R U . . .
C47 C 0.8236(3) 0.4912(3) -0.0703(2) 0.0651(10) Uani 1 1 d . . . . .
C21 C -0.0745(3) 0.0545(3) 0.82356(19) 0.0681(10) Uani 1 1 d . . . . .
H21 H -0.115430 0.055948 0.868303 0.082 Uiso 1 1 calc R U . . .
C29 C 0.2980(3) -0.0873(2) 0.42438(19) 0.0669(10) Uani 1 1 d . . . . .
H29A H 0.260784 -0.123737 0.378815 0.080 Uiso 1 1 calc R U . . .
H29B H 0.367810 -0.113922 0.432136 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5614(3) 0.3775(3) 0.13624(19) 0.0649(10) Uani 1 1 d . . . . .
H39 H 0.561929 0.409085 0.088682 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0277(3) 0.1448(3) 0.72351(19) 0.0647(10) Uani 1 1 d . . . . .
H17 H 0.057417 0.207793 0.699505 0.078 Uiso 1 1 calc R U . . .
C10 C 0.1477(3) 0.4820(3) 0.7352(2) 0.0722(11) Uani 1 1 d . . . . .
H10 H 0.221249 0.517832 0.741071 0.087 Uiso 1 1 calc R U . . .
C45 C 0.6892(3) 0.3311(3) -0.0505(2) 0.0711(11) Uani 1 1 d . . . . .
H45 H 0.631138 0.279599 -0.070779 0.085 Uiso 1 1 calc R U . . .
C54 C 0.7879(4) 0.8808(3) -0.0313(2) 0.0694(11) Uani 1 1 d . . . . .
C62 C 0.6940(3) 0.9418(3) 0.2152(2) 0.0700(10) Uani 1 1 d . . . . .
H62 H 0.735050 0.944587 0.260968 0.084 Uiso 1 1 calc R U . . .
C55 C 0.8903(4) 0.8525(3) -0.0138(2) 0.0717(11) Uani 1 1 d . . . . .
H55 H 0.940320 0.897472 0.018785 0.086 Uiso 1 1 calc R U . . .
C60 C 0.5220(3) 0.9183(3) 0.1490(2) 0.0692(10) Uani 1 1 d . . . . .
H60 H 0.443973 0.905421 0.148277 0.083 Uiso 1 1 calc R U . . .
C49 C 0.8094(3) 0.4047(3) 0.0514(2) 0.0698(10) Uani 1 1 d . . . . .
H49 H 0.834421 0.402950 0.101996 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1554(3) 0.4301(3) 0.5199(2) 0.0701(11) Uani 1 1 d . . . . .
H4 H 0.084555 0.394963 0.532667 0.084 Uiso 1 1 calc R U . . .
C48 C 0.8590(3) 0.4861(3) 0.0058(2) 0.0737(11) Uani 1 1 d . . . . .
H48 H 0.916558 0.538151 0.025987 0.088 Uiso 1 1 calc R U . . .
C46 C 0.7394(3) 0.4125(3) -0.0969(2) 0.0721(11) Uani 1 1 d . . . . .
H46 H 0.714754 0.413344 -0.147643 0.087 Uiso 1 1 calc R U . . .
C63 C 0.7503(3) 0.9625(3) 0.1471(2) 0.0719(11) Uani 1 1 d . . . . .
H63 H 0.828210 0.978309 0.147742 0.086 Uiso 1 1 calc R U . . .
C59 C 0.5781(3) 0.9380(3) 0.0809(2) 0.0740(11) Uani 1 1 d . . . . .
H59 H 0.536773 0.936376 0.035328 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1319(3) 0.5803(3) 0.6138(2) 0.0777(12) Uani 1 1 d . . . . .
H8A H 0.180530 0.641714 0.637784 0.093 Uiso 1 1 calc R U . . .
H8B H 0.071104 0.606665 0.587754 0.093 Uiso 1 1 calc R U . . .
C22 C 0.0136(3) -0.1578(3) 0.6903(2) 0.0780(12) Uani 1 1 d . . . . .
H22A H 0.047571 -0.197064 0.728586 0.094 Uiso 1 1 calc R U . . .
H22B H -0.059632 -0.198887 0.676616 0.094 Uiso 1 1 calc R U . . .
C50 C 0.8747(4) 0.5815(3) -0.1198(2) 0.0786(12) Uani 1 1 d . . . . .
H50A H 0.846291 0.566826 -0.172148 0.094 Uiso 1 1 calc R U . . .
H50B H 0.955369 0.584725 -0.120374 0.094 Uiso 1 1 calc R U . . .
C43 C 0.6675(3) 0.2420(3) 0.0769(2) 0.0753(12) Uani 1 1 d . . . . .
H43A H 0.723409 0.202560 0.096619 0.090 Uiso 1 1 calc R U . . .
H43B H 0.611912 0.191345 0.047982 0.090 Uiso 1 1 calc R U . . .
C52 C 0.7476(4) 0.7188(3) -0.1110(2) 0.0768(12) Uani 1 1 d . . . . .
H52 H 0.698152 0.674236 -0.144173 0.092 Uiso 1 1 calc R U . . .
C57 C 0.7532(4) 0.9820(3) 0.0034(2) 0.0830(13) Uani 1 1 d . . . . .
H57A H 0.704847 1.010078 -0.032841 0.100 Uiso 1 1 calc R U . . .
H57B H 0.819412 1.036142 0.012868 0.100 Uiso 1 1 calc R U . . .
C53 C 0.7179(4) 0.8153(4) -0.0812(2) 0.0786(12) Uani 1 1 d . . . . .
H53 H 0.649778 0.834259 -0.095803 0.094 Uiso 1 1 calc R U . . .
C11 C 0.1065(4) 0.4061(3) 0.7871(2) 0.0778(12) Uani 1 1 d . . . . .
H11 H 0.152497 0.391462 0.827302 0.093 Uiso 1 1 calc R U . . .
C15 C -0.0438(4) 0.2582(3) 0.8299(2) 0.0904(14) Uani 1 1 d . . . . .
H15A H -0.122350 0.257454 0.840772 0.109 Uiso 1 1 calc R U . . .
H15B H -0.002297 0.267485 0.878342 0.109 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
C67 C68 C36 122.2(3) . . ?
C67 C68 C69 117.4(3) . . ?
C69 C68 C36 120.3(3) . . ?
C34 C33 C1 119.2(3) . . ?
C32 C33 C1 122.7(3) . . ?
C32 C33 C34 118.1(3) . . ?
C36 C1 C33 123.2(3) . . ?
C36 C1 C2 123.3(3) . . ?
C2 C1 C33 113.6(2) . . ?
C1 C36 C68 122.2(3) . . ?
C1 C36 C37 125.2(3) . . ?
C37 C36 C68 112.6(2) . . ?
C68 C67 H67 119.7 . . ?
C68 C67 C66 120.6(3) . . ?
C66 C67 H67 119.7 . . ?
C7 C2 C1 124.6(3) . . ?
C7 C2 C3 116.3(3) . . ?
C3 C2 C1 119.1(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.3(3) . . ?
C70 C69 H69 119.3 . . ?
C42 C37 C36 126.2(3) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C42 115.8(3) . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C65 121.0(3) . . ?
C65 C70 H70 119.5 . . ?
C67 C66 H66 118.9 . . ?
C65 C66 C67 122.1(3) . . ?
C65 C66 H66 118.9 . . ?
C70 C65 C64 120.6(3) . . ?
C66 C65 C70 117.5(3) . . ?
C66 C65 C64 121.9(3) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.3(3) . . ?
C41 C42 H42 119.3 . . ?
C62 C61 C64 120.6(3) . . ?
C60 C61 C64 122.4(3) . . ?
C60 C61 C62 117.0(3) . . ?
C7 C6 H6 118.7 . . ?
C7 C6 C5 122.5(3) . . ?
C5 C6 H6 118.7 . . ?
C31 C30 C35 117.8(3) . . ?
C31 C30 C29 121.5(3) . . ?
C35 C30 C29 120.7(3) . . ?
C25 C26 C29 121.8(3) . . ?
C27 C26 C25 117.7(3) . . ?
C27 C26 C29 120.4(3) . . ?
C42 C41 H41 118.7 . . ?
C42 C41 C40 122.6(3) . . ?
C40 C41 H41 118.7 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C24 C23 C22 120.2(3) . . ?
C28 C23 C24 117.6(3) . . ?
C28 C23 C22 122.1(4) . . ?
C65 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
C61 C64 C65 112.0(3) . . ?
C61 C64 H64A 109.2 . . ?
C61 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C14 C9 C8 120.4(4) . . ?
C10 C9 C14 117.5(3) . . ?
C10 C9 C8 121.9(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C6 C5 C8 121.7(3) . . ?
C4 C5 C6 116.5(3) . . ?
C4 C5 C8 121.7(3) . . ?
C41 C40 C43 122.5(3) . . ?
C39 C40 C41 116.4(3) . . ?
C39 C40 C43 121.1(3) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C45 C44 C49 117.0(3) . . ?
C45 C44 C43 123.2(3) . . ?
C49 C44 C43 119.6(3) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 H38 119.1 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C15 121.0(4) . . ?
C11 C12 C15 121.3(4) . . ?
C23 C28 C27 120.8(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C63 C58 C57 120.7(4) . . ?
C59 C58 C63 117.4(3) . . ?
C59 C58 C57 121.9(4) . . ?
C18 C19 C20 117.4(3) . . ?
C18 C19 C22 122.2(3) . . ?
C20 C19 C22 120.4(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C21 C16 C17 117.3(3) . . ?
C21 C16 C15 121.0(3) . . ?
C17 C16 C15 121.7(3) . . ?
C56 C51 C50 122.5(4) . . ?
C56 C51 C52 117.9(4) . . ?
C52 C51 C50 119.5(4) . . ?
C51 C56 H56 119.4 . . ?
C51 C56 C55 121.1(4) . . ?
C55 C56 H56 119.4 . . ?
C48 C47 C50 121.1(3) . . ?
C46 C47 C48 117.1(3) . . ?
C46 C47 C50 121.8(3) . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C26 C29 C30 112.3(3) . . ?
C26 C29 H29A 109.1 . . ?
C26 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C55 C54 C57 121.6(4) . . ?
C53 C54 C55 117.9(4) . . ?
C53 C54 C57 120.5(4) . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.7(4) . . ?
C63 C62 H62 119.1 . . ?
C56 C55 H55 119.3 . . ?
C54 C55 C56 121.5(4) . . ?
C54 C55 H55 119.3 . . ?
C61 C60 H60 119.4 . . ?
C61 C60 C59 121.3(3) . . ?
C59 C60 H60 119.4 . . ?
C44 C49 H49 119.1 . . ?
C48 C49 C44 121.8(4) . . ?
C48 C49 H49 119.1 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.3 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C47 C46 C45 122.1(4) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C58 C63 C62 120.5(4) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C58 C59 C60 122.1(4) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C9 C8 C5 113.7(3) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C23 C22 C19 112.7(3) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C19 C22 H22A 109.1 . . ?
C19 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C47 C50 C51 112.4(3) . . ?
C47 C50 H50A 109.1 . . ?
C47 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C40 C43 H43A 108.8 . . ?
C40 C43 H43B 108.8 . . ?
C44 C43 C40 113.8(3) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C54 C57 C58 111.6(3) . . ?
C54 C57 H57A 109.3 . . ?
C54 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C15 C16 112.0(3) . . ?
C12 C15 H15A 109.2 . . ?
C12 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
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
C68 C36 1.494(4) . ?
C68 C67 1.379(4) . ?
C68 C69 1.395(4) . ?
C33 C1 1.498(4) . ?
C33 C34 1.383(4) . ?
C33 C32 1.382(4) . ?
C1 C36 1.355(3) . ?
C1 C2 1.491(4) . ?
C36 C37 1.487(4) . ?
C67 H67 0.9300 . ?
C67 C66 1.396(4) . ?
C2 C7 1.384(4) . ?
C2 C3 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.378(4) . ?
C37 C42 1.394(4) . ?
C37 C38 1.393(4) . ?
C70 H70 0.9300 . ?
C70 C65 1.391(4) . ?
C66 H66 0.9300 . ?
C66 C65 1.362(4) . ?
C65 C64 1.523(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.370(4) . ?
C61 C64 1.497(4) . ?
C61 C62 1.380(4) . ?
C61 C60 1.359(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(4) . ?
C30 C31 1.369(4) . ?
C30 C35 1.390(4) . ?
C30 C29 1.519(4) . ?
C26 C25 1.382(4) . ?
C26 C27 1.377(5) . ?
C26 C29 1.502(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.377(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.405(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(4) . ?
C23 C24 1.386(5) . ?
C23 C28 1.373(5) . ?
C23 C22 1.507(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C9 C14 1.407(5) . ?
C9 C10 1.361(5) . ?
C9 C8 1.503(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C5 C4 1.379(4) . ?
C5 C8 1.506(4) . ?
C40 C39 1.374(5) . ?
C40 C43 1.509(4) . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
C44 C45 1.357(5) . ?
C44 C49 1.392(5) . ?
C44 C43 1.501(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C18 C17 1.389(4) . ?
C12 C13 1.372(5) . ?
C12 C11 1.389(5) . ?
C12 C15 1.496(5) . ?
C28 H28 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.366(4) . ?
C58 C63 1.377(5) . ?
C58 C59 1.357(5) . ?
C58 C57 1.523(4) . ?
C19 C20 1.382(4) . ?
C19 C22 1.522(5) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.371(5) . ?
C16 C21 1.374(4) . ?
C16 C17 1.389(4) . ?
C16 C15 1.536(5) . ?
C51 C56 1.369(5) . ?
C51 C50 1.525(5) . ?
C51 C52 1.376(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.385(5) . ?
C47 C48 1.392(5) . ?
C47 C46 1.362(5) . ?
C47 C50 1.505(5) . ?
C21 H21 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C39 H39 0.9300 . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.375(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(5) . ?
C54 C55 1.379(5) . ?
C54 C57 1.521(5) . ?
C54 C53 1.361(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(5) . ?
C55 H55 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.383(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.380(5) . ?
C4 H4 0.9300 . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C63 H63 0.9300 . ?
C59 H59 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C53 1.413(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C53 H53 0.9300 . ?
C11 H11 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
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
C68 C36 C37 C42 145.1(3) . . . . ?
C68 C36 C37 C38 -34.7(4) . . . . ?
C68 C67 C66 C65 -0.7(5) . . . . ?
C68 C69 C70 C65 -1.2(5) . . . . ?
C33 C1 C36 C68 179.0(3) . . . . ?
C33 C1 C36 C37 1.5(5) . . . . ?
C33 C1 C2 C7 141.5(3) . . . . ?
C33 C1 C2 C3 -37.3(4) . . . . ?
C33 C34 C35 C30 -0.8(5) . . . . ?
C1 C33 C34 C35 177.2(3) . . . . ?
C1 C33 C32 C31 -176.6(3) . . . . ?
C1 C36 C37 C42 -37.2(5) . . . . ?
C1 C36 C37 C38 143.0(3) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C36 C68 C67 C66 -175.8(3) . . . . ?
C36 C68 C69 C70 176.8(3) . . . . ?
C36 C1 C2 C7 -39.1(5) . . . . ?
C36 C1 C2 C3 142.1(3) . . . . ?
C36 C37 C42 C41 179.2(3) . . . . ?
C36 C37 C38 C39 -178.8(3) . . . . ?
C67 C68 C36 C1 -67.2(4) . . . . ?
C67 C68 C36 C37 110.6(3) . . . . ?
C67 C68 C69 C70 -0.3(4) . . . . ?
C67 C66 C65 C70 -0.7(4) . . . . ?
C67 C66 C65 C64 177.3(3) . . . . ?
C2 C1 C36 C68 -0.4(4) . . . . ?
C2 C1 C36 C37 -177.9(3) . . . . ?
C2 C7 C6 C5 0.0(5) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C7 C2 C3 C4 1.6(5) . . . . ?
C7 C6 C5 C4 1.5(5) . . . . ?
C7 C6 C5 C8 -179.9(3) . . . . ?
C69 C68 C36 C1 115.8(3) . . . . ?
C69 C68 C36 C37 -66.4(3) . . . . ?
C69 C68 C67 C66 1.2(4) . . . . ?
C69 C70 C65 C66 1.7(5) . . . . ?
C69 C70 C65 C64 -176.4(3) . . . . ?
C37 C42 C41 C40 0.3(5) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C70 C65 C64 C61 74.6(4) . . . . ?
C66 C65 C64 C61 -103.4(3) . . . . ?
C42 C37 C38 C39 1.3(5) . . . . ?
C42 C41 C40 C39 0.1(5) . . . . ?
C42 C41 C40 C43 179.6(3) . . . . ?
C61 C62 C63 C58 0.4(6) . . . . ?
C61 C60 C59 C58 -1.5(6) . . . . ?
C6 C5 C4 C3 -1.4(6) . . . . ?
C6 C5 C8 C9 -129.7(4) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
C41 C40 C39 C38 0.3(5) . . . . ?
C41 C40 C43 C44 -145.6(4) . . . . ?
C31 C30 C35 C34 1.6(5) . . . . ?
C31 C30 C29 C26 -117.7(3) . . . . ?
C34 C33 C1 C36 118.5(3) . . . . ?
C34 C33 C1 C2 -62.1(4) . . . . ?
C34 C33 C32 C31 1.0(5) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C64 C61 C62 C63 178.3(3) . . . . ?
C64 C61 C60 C59 -177.8(3) . . . . ?
C9 C14 C13 C12 0.6(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C24 C23 C28 C27 -1.2(5) . . . . ?
C24 C23 C22 C19 88.8(4) . . . . ?
C25 C26 C27 C28 2.0(5) . . . . ?
C25 C26 C29 C30 -93.3(4) . . . . ?
C35 C30 C31 C32 -1.1(5) . . . . ?
C35 C30 C29 C26 61.0(4) . . . . ?
C32 C33 C1 C36 -63.9(4) . . . . ?
C32 C33 C1 C2 115.5(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C44 C45 C46 C47 -1.0(6) . . . . ?
C44 C49 C48 C47 0.0(6) . . . . ?
C27 C26 C25 C24 -2.3(4) . . . . ?
C27 C26 C29 C30 84.2(4) . . . . ?
C38 C37 C42 C41 -1.0(5) . . . . ?
C3 C2 C7 C6 -1.5(5) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C18 C19 C22 C23 4.0(5) . . . . ?
C28 C23 C24 C25 0.9(5) . . . . ?
C28 C23 C22 C19 -87.3(4) . . . . ?
C14 C9 C10 C11 2.3(5) . . . . ?
C14 C9 C8 C5 -97.3(4) . . . . ?
C19 C18 C17 C16 0.0(6) . . . . ?
C19 C20 C21 C16 -0.6(6) . . . . ?
C13 C12 C11 C10 -1.9(5) . . . . ?
C13 C12 C15 C16 80.7(5) . . . . ?
C20 C19 C22 C23 -177.1(3) . . . . ?
C51 C56 C55 C54 -0.2(5) . . . . ?
C51 C52 C53 C54 -1.3(5) . . . . ?
C56 C51 C50 C47 94.3(4) . . . . ?
C56 C51 C52 C53 -1.1(5) . . . . ?
C21 C16 C17 C18 -1.3(6) . . . . ?
C21 C16 C15 C12 -172.5(4) . . . . ?
C29 C30 C31 C32 177.6(3) . . . . ?
C29 C30 C35 C34 -177.1(3) . . . . ?
C29 C26 C25 C24 175.3(3) . . . . ?
C29 C26 C27 C28 -175.6(3) . . . . ?
C39 C40 C43 C44 33.9(5) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C17 C18 C19 C22 -180.0(4) . . . . ?
C17 C16 C21 C20 1.7(6) . . . . ?
C17 C16 C15 C12 8.2(6) . . . . ?
C10 C9 C14 C13 -2.6(5) . . . . ?
C10 C9 C8 C5 78.3(5) . . . . ?
C45 C44 C49 C48 -0.1(5) . . . . ?
C45 C44 C43 C40 -115.1(4) . . . . ?
C62 C61 C64 C65 -92.6(4) . . . . ?
C62 C61 C60 C59 3.0(5) . . . . ?
C55 C54 C57 C58 -90.2(4) . . . . ?
C55 C54 C53 C52 2.9(5) . . . . ?
C60 C61 C64 C65 88.2(4) . . . . ?
C60 C61 C62 C63 -2.4(5) . . . . ?
C49 C44 C45 C46 0.6(5) . . . . ?
C49 C44 C43 C40 61.0(5) . . . . ?
C4 C5 C8 C9 48.8(5) . . . . ?
C48 C47 C46 C45 0.8(6) . . . . ?
C48 C47 C50 C51 -65.7(5) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C46 C47 C50 C51 112.7(4) . . . . ?
C63 C58 C59 C60 -0.6(6) . . . . ?
C63 C58 C57 C54 85.9(5) . . . . ?
C59 C58 C63 C62 1.1(6) . . . . ?
C59 C58 C57 C54 -95.0(5) . . . . ?
C8 C9 C14 C13 173.2(3) . . . . ?
C8 C9 C10 C11 -173.4(3) . . . . ?
C8 C5 C4 C3 180.0(4) . . . . ?
C22 C23 C24 C25 -175.4(3) . . . . ?
C22 C23 C28 C27 175.1(3) . . . . ?
C22 C19 C20 C21 -179.7(4) . . . . ?
C50 C51 C56 C55 -174.5(3) . . . . ?
C50 C51 C52 C53 175.4(3) . . . . ?
C50 C47 C48 C49 178.1(4) . . . . ?
C50 C47 C46 C45 -177.6(4) . . . . ?
C43 C40 C39 C38 -179.3(3) . . . . ?
C43 C44 C45 C46 176.8(3) . . . . ?
C43 C44 C49 C48 -176.5(3) . . . . ?
C52 C51 C56 C55 1.8(5) . . . . ?
C52 C51 C50 C47 -82.0(4) . . . . ?
C57 C58 C63 C62 -179.8(3) . . . . ?
C57 C58 C59 C60 -179.7(3) . . . . ?
C57 C54 C55 C56 177.9(3) . . . . ?
C57 C54 C53 C52 -177.2(3) . . . . ?
C53 C54 C55 C56 -2.2(5) . . . . ?
C53 C54 C57 C58 89.9(4) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C11 C12 C15 C16 -92.7(5) . . . . ?
C15 C12 C13 C14 -172.0(3) . . . . ?
C15 C12 C11 C10 171.7(3) . . . . ?
C15 C16 C21 C20 -177.7(4) . . . . ?
C15 C16 C17 C18 178.0(4) . . . . ?
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 0.182 0.192 0.570 12 0 ' '
2 0.370 0.346 0.914 61 12 ' '
3 0.630 0.654 0.086 61 12 ' '
4 0.817 0.808 0.430 12 0 ' '
