#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:37:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179386 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/83/4328312.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_4328312
loop_
_publ_author_name
'Thi-Phuong-Anh Cao'
'Antoine Buchard'
'Xavier F. Le Goff'
'Audrey Auffrant'
'Charlotte K. Williams'
_publ_contact_author_address
;Laboratoire DCPH
Ecole Polytechnique
Route de Saclay
F91128 Palaiseau
France
;
_publ_contact_author_email       c.k.williams@imperial.ac.uk
_publ_contact_author_fax         02075945804
_publ_contact_author_name        'Charlotte K. Williams'
_publ_contact_author_phone       02075945790
_publ_section_title
;
 Phosphasalen Yttrium Complexes: Highly Active and Stereoselective
 Initiators for Lactide Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2157
_journal_page_last               2169
_journal_paper_doi               10.1021/ic202015z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C80 H74 N4 O6 P4 Y2, 2(C7H8)'
_chemical_formula_sum            'C94 H90 N4 O6 P4 Y2'
_chemical_formula_weight         1673.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.175(1)
_cell_angle_beta                 108.382(1)
_cell_angle_gamma                112.817(1)
_cell_formula_units_Z            1
_cell_length_a                   12.950(1)
_cell_length_b                   13.948(1)
_cell_length_c                   14.744(1)
_cell_measurement_reflns_used    7978
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2153.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27959
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.7576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       Block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
 A highly disordered C7H8 molecule was accounted for using the
 Platon SQUEEZE function.
;
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0539
_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)+(0.0731P)²+2.9994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                6201
_reflns_number_total             7575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202015z_si_001_1.cif
_cod_data_source_block           pa570
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4328312
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1 Y 0.07725(4) 0.44660(3) 0.08568(3) 0.02628(13) Uani 1 1 d .
P1 P 0.21048(9) 0.26612(8) 0.08808(8) 0.0256(2) Uani 1 1 d .
P2 P -0.03488(9) 0.39743(8) 0.26157(7) 0.0255(2) Uani 1 1 d .
O1 O 0.2301(3) 0.4714(2) 0.0435(2) 0.0327(6) Uani 1 1 d .
O2 O 0.1929(3) 0.5382(2) 0.2545(2) 0.0318(6) Uani 1 1 d .
O3 O 0.0774(3) 0.6049(2) 0.0688(2) 0.0334(6) Uani 1 1 d .
N1 N 0.0991(3) 0.2846(3) 0.0967(3) 0.0294(7) Uani 1 1 d .
N2 N -0.0700(3) 0.3385(3) 0.1430(2) 0.0266(7) Uani 1 1 d .
C1 C 0.0096(4) 0.2032(3) 0.1206(3) 0.0290(9) Uani 1 1 d .
H1A H 0.0483 0.2150 0.1944 0.035 Uiso 1 1 calc R
H1B H -0.0161 0.1255 0.0781 0.035 Uiso 1 1 calc R
C2 C -0.1033(4) 0.2211(3) 0.0967(3) 0.0302(9) Uani 1 1 d .
H2A H -0.1508 0.1940 0.0208 0.036 Uiso 1 1 calc R
H2B H -0.1586 0.1755 0.1224 0.036 Uiso 1 1 calc R
C3 C 0.3498(4) 0.3925(3) 0.1206(3) 0.0277(8) Uani 1 1 d .
C4 C 0.3384(4) 0.4770(3) 0.0877(3) 0.0277(8) Uani 1 1 d .
C5 C 0.4502(4) 0.5687(4) 0.1036(4) 0.0387(10) Uani 1 1 d .
H5 H 0.4465 0.6277 0.0826 0.046 Uiso 1 1 calc R
C6 C 0.5628(4) 0.5740(4) 0.1485(4) 0.0450(11) Uani 1 1 d .
H6 H 0.6356 0.6355 0.1561 0.054 Uiso 1 1 calc R
C7 C 0.5738(4) 0.4913(4) 0.1837(4) 0.0451(11) Uani 1 1 d .
H7 H 0.6532 0.4971 0.2165 0.054 Uiso 1 1 calc R
C8 C 0.4672(4) 0.4014(4) 0.1696(4) 0.0374(10) Uani 1 1 d .
H8 H 0.4730 0.3446 0.1934 0.045 Uiso 1 1 calc R
C9 C 0.1677(4) 0.1758(3) -0.0414(3) 0.0290(9) Uani 1 1 d .
C10 C 0.0434(4) 0.1051(3) -0.1093(3) 0.0328(9) Uani 1 1 d .
H10 H -0.0190 0.1055 -0.0888 0.039 Uiso 1 1 calc R
C11 C 0.0085(5) 0.0330(4) -0.2078(3) 0.0405(10) Uani 1 1 d .
H11 H -0.0771 -0.0174 -0.2535 0.049 Uiso 1 1 calc R
C12 C 0.1002(5) 0.0358(4) -0.2382(3) 0.0433(11) Uani 1 1 d .
H12 H 0.0768 -0.0121 -0.3058 0.052 Uiso 1 1 calc R
C13 C 0.2230(5) 0.1060(4) -0.1728(4) 0.0476(12) Uani 1 1 d .
H13 H 0.2847 0.1070 -0.1950 0.057 Uiso 1 1 calc R
C14 C 0.2590(4) 0.1763(4) -0.0737(4) 0.0447(11) Uani 1 1 d .
H14 H 0.3450 0.2246 -0.0278 0.054 Uiso 1 1 calc R
C15 C 0.2597(4) 0.1997(3) 0.1730(3) 0.0291(9) Uani 1 1 d .
C16 C 0.2729(4) 0.1056(4) 0.1406(4) 0.0377(10) Uani 1 1 d .
H16 H 0.2515 0.0706 0.0697 0.045 Uiso 1 1 calc R
C17 C 0.3171(5) 0.0628(4) 0.2112(5) 0.0538(14) Uani 1 1 d .
H17 H 0.3241 -0.0025 0.1887 0.065 Uiso 1 1 calc R
C18 C 0.3512(5) 0.1156(5) 0.3150(5) 0.0569(14) Uani 1 1 d .
H18 H 0.3840 0.0878 0.3638 0.068 Uiso 1 1 calc R
C19 C 0.3377(4) 0.2081(4) 0.3476(4) 0.0471(12) Uani 1 1 d .
H19 H 0.3590 0.2424 0.4185 0.057 Uiso 1 1 calc R
C20 C 0.2932(4) 0.2512(4) 0.2778(3) 0.0403(10) Uani 1 1 d .
H20 H 0.2854 0.3158 0.3010 0.048 Uiso 1 1 calc R
C21 C 0.1198(4) 0.4407(3) 0.3553(3) 0.0266(8) Uani 1 1 d .
C22 C 0.2181(4) 0.5100(3) 0.3352(3) 0.0288(9) Uani 1 1 d .
C23 C 0.3411(4) 0.5461(4) 0.4057(3) 0.0356(10) Uani 1 1 d .
H23 H 0.4089 0.5920 0.3948 0.043 Uiso 1 1 calc R
C24 C 0.3648(4) 0.5160(4) 0.4903(3) 0.0391(10) Uani 1 1 d .
H24 H 0.4487 0.5417 0.5367 0.047 Uiso 1 1 calc R
C25 C 0.2687(4) 0.4493(4) 0.5089(3) 0.0387(10) Uani 1 1 d .
H25 H 0.2864 0.4294 0.5675 0.046 Uiso 1 1 calc R
C26 C 0.1461(4) 0.4117(4) 0.4407(3) 0.0335(9) Uani 1 1 d .
H26 H 0.0796 0.3657 0.4529 0.040 Uiso 1 1 calc R
C27 C -0.1421(4) 0.3139(3) 0.3050(3) 0.0280(8) Uani 1 1 d .
C28 C -0.1498(4) 0.2122(3) 0.3091(3) 0.0344(9) Uani 1 1 d .
H28 H -0.0969 0.1883 0.2914 0.041 Uiso 1 1 calc R
C29 C -0.2338(4) 0.1461(4) 0.3386(3) 0.0397(10) Uani 1 1 d .
H29 H -0.2394 0.0765 0.3399 0.048 Uiso 1 1 calc R
C30 C -0.3092(5) 0.1813(4) 0.3659(4) 0.0445(11) Uani 1 1 d .
H30 H -0.3658 0.1366 0.3875 0.053 Uiso 1 1 calc R
C31 C -0.3030(4) 0.2824(4) 0.3622(4) 0.0437(11) Uani 1 1 d .
H31 H -0.3558 0.3062 0.3804 0.052 Uiso 1 1 calc R
C32 C -0.2195(4) 0.3481(4) 0.3319(3) 0.0345(9) Uani 1 1 d .
H32 H -0.2151 0.4170 0.3295 0.041 Uiso 1 1 calc R
C33 C -0.0458(4) 0.5242(3) 0.2751(3) 0.0287(9) Uani 1 1 d .
C34 C 0.0131(4) 0.6102(3) 0.3715(3) 0.0353(10) Uani 1 1 d .
H34 H 0.0607 0.6024 0.4306 0.042 Uiso 1 1 calc R
C35 C 0.0034(5) 0.7075(4) 0.3829(4) 0.0441(11) Uani 1 1 d .
H35 H 0.0426 0.7656 0.4492 0.053 Uiso 1 1 calc R
C36 C -0.0645(5) 0.7178(4) 0.2960(4) 0.0426(11) Uani 1 1 d .
H36 H -0.0708 0.7844 0.3029 0.051 Uiso 1 1 calc R
C37 C -0.1233(4) 0.6341(4) 0.1995(3) 0.0355(10) Uani 1 1 d .
H37 H -0.1697 0.6428 0.1405 0.043 Uiso 1 1 calc R
C38 C -0.1143(4) 0.5371(4) 0.1890(3) 0.0316(9) Uani 1 1 d .
H38 H -0.1551 0.4788 0.1227 0.038 Uiso 1 1 calc R
C39 C 0.2076(12) 0.7157(7) 0.1397(6) 0.146(5) Uani 1 1 d .
H39A H 0.2745 0.6976 0.1692 0.175 Uiso 1 1 calc R
H39B H 0.2313 0.7632 0.1006 0.175 Uiso 1 1 calc R
C40 C 0.1858(11) 0.7665(10) 0.2138(12) 0.163(5) Uani 1 1 d .
H40A H 0.1130 0.7753 0.1819 0.245 Uiso 1 1 calc R
H40B H 0.2589 0.8406 0.2587 0.245 Uiso 1 1 calc R
H40C H 0.1696 0.7206 0.2549 0.245 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O1 Y1 O2 97.11(10) . .
O1 Y1 O3 100.33(10) . 2_565
O2 Y1 O3 156.11(10) . 2_565
O1 Y1 O3 93.58(10) . .
O2 Y1 O3 90.61(10) . .
O3 Y1 O3 72.19(11) 2_565 .
O1 Y1 N1 78.83(10) . .
O2 Y1 N1 90.49(10) . .
O3 Y1 N1 108.78(11) 2_565 .
O3 Y1 N1 172.41(10) . .
O1 Y1 N2 149.16(10) . .
O2 Y1 N2 81.44(10) . .
O3 Y1 N2 91.64(11) 2_565 .
O3 Y1 N2 117.20(10) . .
N1 Y1 N2 70.39(10) . .
O1 Y1 Y1 98.57(7) . 2_565
O2 Y1 Y1 124.66(7) . 2_565
O3 Y1 Y1 36.37(7) 2_565 2_565
O3 Y1 Y1 35.82(7) . 2_565
N1 Y1 Y1 144.61(8) . 2_565
N2 Y1 Y1 107.59(7) . 2_565
N1 P1 C3 114.96(17) . .
N1 P1 C15 111.95(17) . .
C3 P1 C15 105.15(18) . .
N1 P1 C9 112.75(18) . .
C3 P1 C9 105.39(18) . .
C15 P1 C9 105.89(18) . .
N2 P2 C33 106.86(17) . .
N2 P2 C21 117.18(17) . .
C33 P2 C21 105.84(18) . .
N2 P2 C27 113.81(18) . .
C33 P2 C27 106.31(17) . .
C21 P2 C27 106.09(17) . .
C4 O1 Y1 133.9(2) . .
C22 O2 Y1 135.7(2) . .
C39 O3 Y1 133.1(3) . 2_565
C39 O3 Y1 113.5(3) . .
Y1 O3 Y1 107.81(11) 2_565 .
C1 N1 P1 118.6(2) . .
C1 N1 Y1 117.5(2) . .
P1 N1 Y1 123.81(17) . .
C2 N2 P2 122.5(3) . .
C2 N2 Y1 106.9(2) . .
P2 N2 Y1 114.05(17) . .
N1 C1 C2 107.8(3) . .
N1 C1 H1A 110.1 . .
C2 C1 H1A 110.1 . .
N1 C1 H1B 110.1 . .
C2 C1 H1B 110.1 . .
H1A C1 H1B 108.5 . .
N2 C2 C1 113.1(3) . .
N2 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
N2 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C8 C3 C4 121.0(4) . .
C8 C3 P1 120.0(3) . .
C4 C3 P1 118.7(3) . .
O1 C4 C3 122.0(4) . .
O1 C4 C5 121.2(4) . .
C3 C4 C5 116.7(4) . .
C6 C5 C4 121.3(4) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 121.7(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C8 C7 C6 118.4(4) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
C7 C8 C3 120.8(4) . .
C7 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
C10 C9 C14 119.1(4) . .
C10 C9 P1 119.6(3) . .
C14 C9 P1 121.3(3) . .
C9 C10 C11 120.6(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.2(4) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C13 C12 C11 120.9(4) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 120.3(4) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C9 119.8(4) . .
C13 C14 H14 120.1 . .
C9 C14 H14 120.1 . .
C16 C15 C20 119.2(4) . .
C16 C15 P1 123.5(3) . .
C20 C15 P1 117.1(3) . .
C17 C16 C15 120.2(4) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 119.8(5) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 120.4(4) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 120.3(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C15 120.1(4) . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
C26 C21 C22 120.8(4) . .
C26 C21 P2 124.8(3) . .
C22 C21 P2 114.4(3) . .
O2 C22 C23 122.4(4) . .
O2 C22 C21 120.6(4) . .
C23 C22 C21 116.9(3) . .
C24 C23 C22 121.1(4) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 121.3(4) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C26 119.2(4) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C21 C26 C25 120.6(4) . .
C21 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C32 C27 C28 118.9(4) . .
C32 C27 P2 121.0(3) . .
C28 C27 P2 120.0(3) . .
C29 C28 C27 120.6(4) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C30 C29 C28 119.9(4) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 120.3(4) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C32 C31 C30 119.7(4) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C27 120.6(4) . .
C31 C32 H32 119.7 . .
C27 C32 H32 119.7 . .
C34 C33 C38 119.0(4) . .
C34 C33 P2 120.5(3) . .
C38 C33 P2 120.5(3) . .
C33 C34 C35 120.9(4) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C36 C35 C34 118.6(4) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
C37 C36 C35 121.6(4) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C36 C37 C38 119.4(4) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C37 C38 C33 120.5(4) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
C40 C39 O3 102.7(11) . .
C40 C39 H39A 111.2 . .
O3 C39 H39A 111.2 . .
C40 C39 H39B 111.2 . .
O3 C39 H39B 111.2 . .
H39A C39 H39B 109.1 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.182(3) .
Y1 O2 2.213(3) .
Y1 O3 2.243(3) 2_565
Y1 O3 2.273(3) .
Y1 N1 2.415(3) .
Y1 N2 2.438(3) .
Y1 Y1 3.6492(7) 2_565
P1 N1 1.598(3) .
P1 C3 1.796(4) .
P1 C15 1.810(4) .
P1 C9 1.821(4) .
P2 N2 1.595(3) .
P2 C33 1.803(4) .
P2 C21 1.803(4) .
P2 C27 1.821(4) .
O1 C4 1.309(5) .
O2 C22 1.315(5) .
O3 C39 1.584(12) .
O3 Y1 2.243(3) 2_565
N1 C1 1.470(5) .
N2 C2 1.458(5) .
C1 C2 1.523(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C8 1.404(6) .
C3 C4 1.407(5) .
C4 C5 1.418(6) .
C5 C6 1.363(6) .
C5 H5 0.9500 .
C6 C7 1.398(6) .
C6 H6 0.9500 .
C7 C8 1.374(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.379(6) .
C9 C14 1.404(6) .
C10 C11 1.393(6) .
C10 H10 0.9500 .
C11 C12 1.386(7) .
C11 H11 0.9500 .
C12 C13 1.359(7) .
C12 H12 0.9500 .
C13 C14 1.388(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.394(6) .
C15 C20 1.399(6) .
C16 C17 1.386(6) .
C16 H16 0.9500 .
C17 C18 1.388(8) .
C17 H17 0.9500 .
C18 C19 1.375(7) .
C18 H18 0.9500 .
C19 C20 1.382(6) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.384(5) .
C21 C22 1.431(5) .
C22 C23 1.408(6) .
C23 C24 1.380(6) .
C23 H23 0.9500 .
C24 C25 1.383(6) .
C24 H24 0.9500 .
C25 C26 1.390(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.390(6) .
C27 C28 1.399(6) .
C28 C29 1.382(6) .
C28 H28 0.9500 .
C29 C30 1.377(6) .
C29 H29 0.9500 .
C30 C31 1.395(7) .
C30 H30 0.9500 .
C31 C32 1.385(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.389(6) .
C33 C38 1.392(5) .
C34 C35 1.392(6) .
C34 H34 0.9500 .
C35 C36 1.379(6) .
C35 H35 0.9500 .
C36 C37 1.377(6) .
C36 H36 0.9500 .
C37 C38 1.384(6) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.341(13) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
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 -0.017 0.000 0.486 648 216 ' '
