#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:40:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178662 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/73/4077371.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_4077371
loop_
_publ_author_name
'Evans, William J.'
'Fujimoto, Cy H.'
'Ziller, Joseph W.'
_publ_section_title
;
 Organolanthanide-Based Coordination and Insertion Reactivity of the Anion
 Formed by Deprotonation of ε-Caprolactam
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4529
_journal_paper_doi               10.1021/om010403n
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C61 H88 N2 O6 Y2'
_chemical_formula_weight         1123.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.264(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8178(14)
_cell_length_b                   14.9661(19)
_cell_length_c                   17.994(2)
_cell_measurement_temperature    163(2)
_cell_volume                     2810.5(6)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29057
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+3.1615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                4016
_reflns_number_total             6838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010403n.cif
_cod_data_source_block           chf44_(compound_3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1 Y 0.69633(4) 0.07697(3) 0.11791(2) 0.02283(14) Uani 1 1 d .
O1 O 0.5146(3) 0.08457(19) 0.01840(16) 0.0291(7) Uani 1 1 d .
O2 O 0.6821(3) 0.20934(19) 0.04498(17) 0.0292(7) Uani 1 1 d .
O3 O 0.3979(3) 0.06873(19) -0.10341(16) 0.0281(7) Uani 1 1 d .
N1 N 0.5282(3) 0.1930(2) -0.07016(19) 0.0268(8) Uani 1 1 d .
C1 C 0.5368(4) 0.1758(3) 0.1802(2) 0.0287(10) Uani 1 1 d .
C2 C 0.6603(4) 0.2110(3) 0.2136(3) 0.0315(10) Uani 1 1 d .
C3 C 0.7341(4) 0.1464(3) 0.2618(2) 0.0288(10) Uani 1 1 d .
C4 C 0.6585(4) 0.0686(3) 0.2578(2) 0.0278(9) Uani 1 1 d .
C5 C 0.5356(4) 0.0871(3) 0.2075(2) 0.0290(10) Uani 1 1 d .
C6 C 0.4248(5) 0.2265(3) 0.1318(3) 0.0396(12) Uani 1 1 d .
H6A H 0.3803 0.2574 0.1653 0.059 Uiso 1 1 calc R
H6B H 0.3656 0.1848 0.0982 0.059 Uiso 1 1 calc R
H6C H 0.4551 0.2704 0.1002 0.059 Uiso 1 1 calc R
C7 C 0.6996(5) 0.3068(3) 0.2051(3) 0.0447(13) Uani 1 1 d .
H7A H 0.6780 0.3438 0.2449 0.067 Uiso 1 1 calc R
H7B H 0.6541 0.3293 0.1541 0.067 Uiso 1 1 calc R
H7C H 0.7922 0.3095 0.2109 0.067 Uiso 1 1 calc R
C8 C 0.8590(4) 0.1671(4) 0.3200(3) 0.0403(12) Uani 1 1 d .
H8A H 0.8416 0.1919 0.3666 0.060 Uiso 1 1 calc R
H8B H 0.9073 0.2106 0.2982 0.060 Uiso 1 1 calc R
H8C H 0.9093 0.1121 0.3330 0.060 Uiso 1 1 calc R
C9 C 0.6968(5) -0.0157(3) 0.3040(3) 0.0392(12) Uani 1 1 d .
H9A H 0.6775 -0.0097 0.3540 0.059 Uiso 1 1 calc R
H9B H 0.7889 -0.0260 0.3120 0.059 Uiso 1 1 calc R
H9C H 0.6490 -0.0664 0.2759 0.059 Uiso 1 1 calc R
C10 C 0.4222(4) 0.0247(3) 0.1914(3) 0.0390(12) Uani 1 1 d .
H10A H 0.3719 0.0358 0.2285 0.058 Uiso 1 1 calc R
H10B H 0.4525 -0.0373 0.1963 0.058 Uiso 1 1 calc R
H10C H 0.3686 0.0349 0.1391 0.058 Uiso 1 1 calc R
C11 C 0.8784(4) 0.0689(3) 0.0428(2) 0.0310(10) Uani 1 1 d .
C12 C 0.9413(4) 0.1075(3) 0.1152(3) 0.0341(11) Uani 1 1 d .
C13 C 0.9546(4) 0.0395(3) 0.1716(2) 0.0332(11) Uani 1 1 d .
C14 C 0.8959(4) -0.0376(3) 0.1351(3) 0.0321(10) Uani 1 1 d .
C15 C 0.8513(4) -0.0207(3) 0.0555(3) 0.0330(11) Uani 1 1 d .
C16 C 0.8578(5) 0.1113(4) -0.0354(3) 0.0506(15) Uani 1 1 d .
H16A H 0.9340 0.1021 -0.0542 0.076 Uiso 1 1 calc R
H16B H 0.8426 0.1754 -0.0315 0.076 Uiso 1 1 calc R
H16C H 0.7834 0.0838 -0.0713 0.076 Uiso 1 1 calc R
C17 C 0.9963(5) 0.2002(4) 0.1284(4) 0.0563(16) Uani 1 1 d .
H17A H 1.0856 0.1993 0.1256 0.085 Uiso 1 1 calc R
H17B H 0.9928 0.2213 0.1793 0.085 Uiso 1 1 calc R
H17C H 0.9464 0.2405 0.0887 0.085 Uiso 1 1 calc R
C18 C 1.0446(5) 0.0409(5) 0.2519(3) 0.0570(16) Uani 1 1 d .
H18A H 1.1309 0.0238 0.2493 0.086 Uiso 1 1 calc R
H18B H 1.0143 -0.0014 0.2847 0.086 Uiso 1 1 calc R
H18C H 1.0469 0.1012 0.2735 0.086 Uiso 1 1 calc R
C19 C 0.8990(5) -0.1277(4) 0.1733(3) 0.0491(14) Uani 1 1 d .
H19A H 0.9790 -0.1585 0.1733 0.074 Uiso 1 1 calc R
H19B H 0.8260 -0.1636 0.1449 0.074 Uiso 1 1 calc R
H19C H 0.8941 -0.1196 0.2265 0.074 Uiso 1 1 calc R
C20 C 0.7981(5) -0.0892(4) -0.0050(3) 0.0496(14) Uani 1 1 d .
H20A H 0.8685 -0.1181 -0.0208 0.074 Uiso 1 1 calc R
H20B H 0.7405 -0.0602 -0.0497 0.074 Uiso 1 1 calc R
H20C H 0.7505 -0.1342 0.0157 0.074 Uiso 1 1 calc R
C21 C 0.4770(4) 0.1080(3) -0.0502(3) 0.0270(10) Uani 1 1 d .
C22 C 0.6210(4) 0.2393(3) -0.0188(3) 0.0277(10) Uani 1 1 d .
C23 C 0.6486(5) 0.3327(3) -0.0385(3) 0.0367(11) Uani 1 1 d .
H23A H 0.6679 0.3329 -0.0893 0.044 Uiso 1 1 calc R
H23B H 0.7257 0.3545 0.0002 0.044 Uiso 1 1 calc R
C24 C 0.5370(5) 0.3969(3) -0.0411(3) 0.0402(12) Uani 1 1 d .
H24A H 0.4970 0.3808 0.0006 0.048 Uiso 1 1 calc R
H24B H 0.5713 0.4583 -0.0309 0.048 Uiso 1 1 calc R
C25 C 0.4352(5) 0.3963(3) -0.1169(3) 0.0431(13) Uani 1 1 d .
H25A H 0.4740 0.4178 -0.1576 0.052 Uiso 1 1 calc R
H25B H 0.3674 0.4393 -0.1134 0.052 Uiso 1 1 calc R
C26 C 0.3727(5) 0.3062(3) -0.1416(3) 0.0426(13) Uani 1 1 d .
H26A H 0.3239 0.2882 -0.1046 0.051 Uiso 1 1 calc R
H26B H 0.3106 0.3132 -0.1926 0.051 Uiso 1 1 calc R
C27 C 0.4653(5) 0.2319(3) -0.1467(2) 0.0352(11) Uani 1 1 d .
H27A H 0.4184 0.1842 -0.1809 0.042 Uiso 1 1 calc R
H27B H 0.5318 0.2557 -0.1700 0.042 Uiso 1 1 calc R
C28 C 0.9789(8) 0.0565(6) 0.5441(4) 0.077(2) Uani 1 1 d .
C29 C 0.8777(13) 0.0008(10) 0.5534(8) 0.064(4) Uani 0.50 1 d P
C30 C 0.8486(8) -0.0822(8) 0.5176(6) 0.117(4) Uani 1 1 d .
C31 C 0.9128(18) -0.1097(13) 0.4744(9) 0.095(6) Uani 0.50 1 d P
C32 C 0.9547(14) -0.0290(10) 0.5054(9) 0.070(4) Uiso 0.50 1 d P
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'
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 66.79(10) . .
O1 Y1 O3 72.90(10) . 3_655
O2 Y1 O3 137.85(10) . 3_655
Cnt1 Y1 O1 102.3 . .
Cnt1 Y1 O2 97.8 . .
Cnt1 Y1 O3 102.3 . 3_655
Cnt2 Y1 O1 124.3 . .
Cnt2 Y1 O2 96.0 . .
Cnt2 Y1 O3 96.5 . 3_655
Cnt1 Y1 Cnt2 133.2 . .
O1 Y1 C4 115.40(12) . .
O2 Y1 C4 124.25(12) . .
O3 Y1 C4 83.85(12) 3_655 .
O1 Y1 C11 101.69(12) . .
O2 Y1 C11 72.84(12) . .
O3 Y1 C11 104.70(12) 3_655 .
C4 Y1 C11 142.74(13) . .
O1 Y1 C5 84.71(12) . .
O2 Y1 C5 109.32(12) . .
O3 Y1 C5 77.93(12) 3_655 .
C4 Y1 C5 31.03(13) . .
C11 Y1 C5 173.54(13) . .
O1 Y1 C15 101.69(12) . .
O2 Y1 C15 100.43(13) . .
O3 Y1 C15 75.72(12) 3_655 .
C4 Y1 C15 129.78(14) . .
C11 Y1 C15 30.41(14) . .
C5 Y1 C15 149.56(15) . .
O1 Y1 C12 128.48(13) . .
O2 Y1 C12 76.61(13) . .
O3 Y1 C12 122.96(12) 3_655 .
C4 Y1 C12 114.94(14) . .
C11 Y1 C12 30.73(14) . .
C5 Y1 C12 143.08(14) . .
C15 Y1 C12 50.25(14) . .
O1 Y1 C14 128.00(12) . .
O2 Y1 C14 121.89(12) . .
O3 Y1 C14 74.91(12) 3_655 .
C4 Y1 C14 100.29(14) . .
C11 Y1 C14 50.01(14) . .
C5 Y1 C14 126.37(14) . .
C15 Y1 C14 30.28(13) . .
C12 Y1 C14 49.73(14) . .
O1 Y1 C3 127.52(12) . .
O2 Y1 C3 100.38(12) . .
O3 Y1 C3 113.90(12) 3_655 .
C4 Y1 C3 30.46(13) . .
C11 Y1 C3 123.63(13) . .
C5 Y1 C3 50.31(13) . .
C15 Y1 C3 130.76(13) . .
C12 Y1 C3 92.91(14) . .
C14 Y1 C3 102.57(13) . .
O1 Y1 C1 77.79(12) . .
O2 Y1 C1 79.49(12) . .
O3 Y1 C1 103.98(12) 3_655 .
C4 Y1 C1 50.53(13) . .
C11 Y1 C1 149.74(14) . .
C5 Y1 C1 30.41(13) . .
C15 Y1 C1 179.47(14) . .
C12 Y1 C1 130.18(14) . .
C14 Y1 C1 150.13(13) . .
C3 Y1 C1 49.75(13) . .
O1 Y1 C2 102.74(12) . .
O2 Y1 C2 74.65(12) . .
O3 Y1 C2 127.54(12) 3_655 .
C4 Y1 C2 49.89(14) . .
C11 Y1 C2 126.73(14) . .
C5 Y1 C2 49.83(13) . .
C15 Y1 C2 150.52(14) . .
C12 Y1 C2 100.98(14) . .
C14 Y1 C2 129.26(14) . .
C3 Y1 C2 29.72(13) . .
C1 Y1 C2 29.98(13) . .
O1 Y1 C13 149.96(12) . .
O2 Y1 C13 106.06(13) . .
O3 Y1 C13 102.49(13) 3_655 .
C4 Y1 C13 93.04(13) . .
C11 Y1 C13 49.81(13) . .
C5 Y1 C13 124.06(13) . .
C15 Y1 C13 49.46(13) . .
C12 Y1 C13 30.04(14) . .
C14 Y1 C13 29.53(14) . .
C3 Y1 C13 81.95(13) . .
C1 Y1 C13 131.07(13) . .
C2 Y1 C13 103.12(14) . .
C21 O1 Y1 141.3(3) . .
C22 O2 Y1 139.0(3) . .
C21 O3 Y1 134.3(3) . 3_655
C22 N1 C21 122.2(4) . .
C22 N1 C27 120.4(4) . .
C21 N1 C27 117.2(4) . .
C2 C1 C5 107.2(4) . .
C2 C1 C6 126.0(4) . .
C5 C1 C6 126.6(4) . .
C2 C1 Y1 75.3(2) . .
C5 C1 Y1 72.5(2) . .
C6 C1 Y1 122.5(3) . .
C3 C2 C1 109.1(4) . .
C3 C2 C7 125.9(4) . .
C1 C2 C7 124.6(4) . .
C3 C2 Y1 74.4(2) . .
C1 C2 Y1 74.7(2) . .
C7 C2 Y1 122.7(3) . .
C2 C3 C4 108.0(4) . .
C2 C3 C8 123.4(4) . .
C4 C3 C8 127.2(4) . .
C2 C3 Y1 75.8(2) . .
C4 C3 Y1 72.4(2) . .
C8 C3 Y1 128.4(3) . .
C3 C4 C5 107.6(4) . .
C3 C4 C9 126.2(4) . .
C5 C4 C9 126.0(4) . .
C3 C4 Y1 77.2(2) . .
C5 C4 Y1 74.9(2) . .
C9 C4 Y1 118.2(3) . .
C1 C5 C4 108.1(4) . .
C1 C5 C10 126.5(4) . .
C4 C5 C10 125.2(4) . .
C1 C5 Y1 77.1(2) . .
C4 C5 Y1 74.1(2) . .
C10 C5 Y1 118.4(3) . .
C15 C11 C12 108.0(4) . .
C15 C11 C16 124.7(4) . .
C12 C11 C16 127.0(5) . .
C15 C11 Y1 75.4(2) . .
C12 C11 Y1 75.9(2) . .
C16 C11 Y1 120.5(3) . .
C13 C12 C11 107.4(4) . .
C13 C12 C17 126.0(5) . .
C11 C12 C17 126.4(5) . .
C13 C12 Y1 77.4(3) . .
C11 C12 Y1 73.3(2) . .
C17 C12 Y1 120.2(3) . .
C14 C13 C12 108.0(4) . .
C14 C13 C18 124.0(5) . .
C12 C13 C18 126.3(5) . .
C14 C13 Y1 73.1(2) . .
C12 C13 Y1 72.6(2) . .
C18 C13 Y1 131.9(3) . .
C13 C14 C15 108.7(4) . .
C13 C14 C19 124.9(4) . .
C15 C14 C19 125.7(4) . .
C13 C14 Y1 77.3(3) . .
C15 C14 Y1 73.8(2) . .
C19 C14 Y1 122.6(3) . .
C11 C15 C14 107.9(4) . .
C11 C15 C20 126.3(5) . .
C14 C15 C20 125.4(5) . .
C11 C15 Y1 74.2(2) . .
C14 C15 Y1 75.9(2) . .
C20 C15 Y1 121.0(3) . .
O1 C21 O3 127.4(4) . .
O1 C21 N1 116.1(4) . .
O3 C21 N1 116.4(4) . .
O2 C22 N1 124.0(4) . .
O2 C22 C23 117.7(4) . .
N1 C22 C23 118.3(4) . .
C22 C23 C24 112.9(4) . .
C25 C24 C23 113.8(4) . .
C24 C25 C26 115.6(4) . .
C27 C26 C25 114.7(4) . .
N1 C27 C26 112.4(4) . .
C32 C28 C29 117.4(11) 3_756 .
C32 C28 C32 58.1(11) 3_756 .
C29 C28 C32 59.4(9) . .
C32 C28 C31 56.1(9) 3_756 3_756
C29 C28 C31 173.2(11) . 3_756
C32 C28 C31 114.1(10) . 3_756
C30 C29 C28 123.7(12) . .
C30 C29 C32 62.5(10) . .
C28 C29 C32 61.2(9) . .
C31 C30 C29 119.2(15) . .
C31 C30 C32 59.7(12) . .
C29 C30 C32 59.6(10) . .
C30 C31 C32 68.2(12) . .
C30 C31 C28 123.5(17) . 3_756
C32 C31 C28 55.4(11) . 3_756
C28 C32 C31 68.6(12) 3_756 .
C28 C32 C32 64.6(12) 3_756 3_756
C31 C32 C32 133(2) . 3_756
C28 C32 C29 176.2(13) 3_756 .
C31 C32 C29 110.1(14) . .
C32 C32 C29 117(2) 3_756 .
C28 C32 C28 121.9(11) 3_756 .
C31 C32 C28 169.4(16) . .
C32 C32 C28 57.3(12) 3_756 .
C29 C32 C28 59.4(10) . .
C28 C32 C30 120.6(14) 3_756 .
C31 C32 C30 52.1(10) . .
C32 C32 C30 173(2) 3_756 .
C29 C32 C30 58.0(9) . .
C28 C32 C30 117.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.287(3) .
Y1 O2 2.359(3) .
Y1 O3 2.392(3) 3_655
Y1 C4 2.658(4) .
Y1 C11 2.668(4) .
Y1 C5 2.668(4) .
Y1 C15 2.683(4) .
Y1 C12 2.702(4) .
Y1 C14 2.710(4) .
Y1 C3 2.719(4) .
Y1 C1 2.729(4) .
Y1 C2 2.737(4) .
Y1 C13 2.763(4) .
Y1 Cnt1 2.420 .
Y1 Cnt2 2.425 .
O1 C21 1.244(5) .
O2 C22 1.247(5) .
O3 C21 1.250(5) .
O3 Y1 2.392(3) 3_655
N1 C22 1.362(5) .
N1 C21 1.470(5) .
N1 C27 1.485(5) .
C1 C2 1.414(6) .
C1 C5 1.417(6) .
C1 C6 1.499(6) .
C2 C3 1.400(6) .
C2 C7 1.516(6) .
C3 C4 1.414(6) .
C3 C8 1.508(6) .
C4 C5 1.425(6) .
C4 C9 1.508(6) .
C5 C10 1.508(6) .
C11 C15 1.403(7) .
C11 C12 1.423(6) .
C11 C16 1.505(6) .
C12 C13 1.418(7) .
C12 C17 1.504(7) .
C13 C14 1.396(7) .
C13 C18 1.514(6) .
C14 C15 1.409(6) .
C14 C19 1.510(7) .
C15 C20 1.497(6) .
C22 C23 1.492(6) .
C23 C24 1.534(7) .
C24 C25 1.511(7) .
C25 C26 1.521(7) .
C26 C27 1.516(7) .
C28 C32 1.348(17) 3_756
C28 C29 1.420(16) .
C28 C32 1.447(17) .
C28 C31 1.52(2) 3_756
C29 C30 1.397(16) .
C29 C32 1.42(2) .
C30 C31 1.242(17) .
C30 C32 1.461(16) .
C31 C32 1.36(2) .
C31 C28 1.52(2) 3_756
C32 C28 1.348(17) 3_756
C32 C32 1.36(3) 3_756
