#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018172.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_7018172
loop_
_publ_author_name
'Liang, Zhenhua'
'Ni, Xufeng'
'Li, Xue'
'Shen, Zhiquan'
_publ_section_title
;
 Synthesis and characterization of benzoxazine-functionalized amine
 bridged bis(phenolate) lanthanide complexes and their application in the
 ring-opening polymerization of cyclic esters.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2812
_journal_page_last               2819
_journal_paper_doi               10.1039/c2dt11736c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C86 H124 N4 Na O8 Y'
_chemical_formula_sum            'C86 H124 N4 Na O8 Y'
_chemical_formula_weight         1453.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.313(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.5870(14)
_cell_length_b                   12.7586(5)
_cell_length_c                   27.7173(13)
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2237
_cell_measurement_theta_min      3.2806
_cell_volume                     10239.1(9)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24944
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_correction_T_min  0.8460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9350
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0702
_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)+(0.1251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                5965
_reflns_number_total             9350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11736c.txt
_cod_data_source_block           110425_yb2
_cod_original_cell_volume        10239.1(8)
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7018172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.5000 0.90843(4) 0.7500 0.03276(19) Uani 1 2 d S
Na1 Na 0.5000 1.18249(19) 0.7500 0.0600(6) Uani 1 2 d S
O1 O 0.54361(8) 0.7997(2) 0.81039(10) 0.0416(6) Uani 1 1 d .
O2 O 0.44930(8) 1.0381(2) 0.72095(10) 0.0403(6) Uani 1 1 d .
O3 O 0.31257(9) 0.8372(2) 0.81295(12) 0.0578(8) Uani 1 1 d .
O4 O 0.47048(15) 1.2919(3) 0.7934(2) 0.1036(14) Uani 1 1 d .
N1 N 0.46704(9) 0.9062(2) 0.81808(12) 0.0356(7) Uani 1 1 d .
N2 N 0.36976(11) 0.7280(3) 0.80631(15) 0.0544(9) Uani 1 1 d .
C1 C 0.36863(13) 1.0873(3) 0.67392(17) 0.0492(10) Uani 1 1 d U
C2 C 0.32857(14) 1.1064(4) 0.6794(2) 0.0610(13) Uani 1 1 d U
H2 H 0.3022 1.1283 0.6489 0.073 Uiso 1 1 calc R
C3 C 0.32608(15) 1.0947(4) 0.7272(2) 0.0716(11) Uani 1 1 d U
C4 C 0.36831(18) 1.0980(5) 0.6182(2) 0.0781(9) Uani 1 1 d U
C5 C 0.43134(12) 0.8237(3) 0.80032(15) 0.0392(9) Uani 1 1 d U
H5B H 0.4451 0.7596 0.7955 0.047 Uiso 1 1 calc R
H5A H 0.4070 0.8434 0.7649 0.047 Uiso 1 1 calc R
C6 C 0.40837(12) 1.0547(3) 0.72079(16) 0.0396(9) Uani 1 1 d U
C7 C 0.36556(14) 1.0620(3) 0.77226(19) 0.0548(12) Uani 1 1 d U
H7 H 0.3648 1.0534 0.8052 0.066 Uiso 1 1 calc R
C8 C 0.44822(13) 1.0104(3) 0.82011(15) 0.0426(9) Uani 1 1 d U
H8B H 0.4721 1.0624 0.8274 0.051 Uiso 1 1 calc R
H8A H 0.4409 1.0115 0.8503 0.051 Uiso 1 1 calc R
C9 C 0.40887(13) 0.7988(4) 0.83656(17) 0.0512(11) Uani 1 1 d U
H9B H 0.4310 0.7654 0.8698 0.061 Uiso 1 1 calc R
H9A H 0.3981 0.8627 0.8460 0.061 Uiso 1 1 calc R
C10 C 0.40585(12) 1.0419(3) 0.76949(16) 0.0428(9) Uani 1 1 d U
C11 C 0.36368(16) 0.6468(4) 0.8396(2) 0.0655(13) Uani 1 1 d U
H11B H 0.3937 0.6197 0.8649 0.079 Uiso 1 1 calc R
H11A H 0.3460 0.5895 0.8164 0.079 Uiso 1 1 calc R
C12 C 0.31529(12) 0.7802(3) 0.85682(17) 0.0467(10) Uani 1 1 d U
C13 C 0.33929(13) 0.6863(3) 0.87104(18) 0.0508(11) Uani 1 1 d U
C14 C 0.29334(12) 0.8209(4) 0.88625(16) 0.0480(10) Uani 1 1 d U
C15 C 0.33990(15) 0.6291(4) 0.91349(19) 0.0585(12) Uani 1 1 d U
H15 H 0.3559 0.5660 0.9230 0.070 Uiso 1 1 calc R
C16 C 0.32730(14) 0.7830(4) 0.77804(18) 0.0587(12) Uani 1 1 d .
H16A H 0.3035 0.7335 0.7559 0.070 Uiso 1 1 calc R
H16B H 0.3305 0.8335 0.7538 0.070 Uiso 1 1 calc R
C17 C 0.31753(18) 0.6626(5) 0.9422(2) 0.0742(11) Uani 1 1 d U
C18 C 0.28166(15) 1.1185(4) 0.7299(2) 0.0745(11) Uani 1 1 d U
H18C H 0.2863 1.1776 0.7533 0.112 Uiso 1 1 calc R
H18B H 0.2728 1.0587 0.7440 0.112 Uiso 1 1 calc R
H18A H 0.2577 1.1344 0.6942 0.112 Uiso 1 1 calc R
C19 C 0.29484(14) 0.7585(4) 0.92773(18) 0.0570(12) Uani 1 1 d U
H19 H 0.2798 0.7820 0.9472 0.068 Uiso 1 1 calc R
C20 C 0.26857(18) 0.9272(5) 0.8728(2) 0.0772(8) Uani 1 1 d U
C21 C 0.22718(17) 0.9221(5) 0.8153(2) 0.0790(10) Uani 1 1 d U
H21A H 0.2381 0.9064 0.7893 0.118 Uiso 1 1 calc R
H21C H 0.2116 0.9885 0.8066 0.118 Uiso 1 1 calc R
H21B H 0.2062 0.8684 0.8143 0.118 Uiso 1 1 calc R
C22 C 0.31843(19) 0.6005(5) 0.9883(2) 0.0779(11) Uani 1 1 d U
H22A H 0.3185 0.5271 0.9809 0.117 Uiso 1 1 calc R
H22B H 0.2916 0.6169 0.9928 0.117 Uiso 1 1 calc R
H22C H 0.3457 0.6177 1.0211 0.117 Uiso 1 1 calc R
C23 C 0.24976(18) 0.9549(5) 0.9127(2) 0.0780(9) Uani 1 1 d U
H23B H 0.2362 1.0235 0.9045 0.117 Uiso 1 1 calc R
H23C H 0.2745 0.9539 0.9491 0.117 Uiso 1 1 calc R
H23A H 0.2268 0.9045 0.9095 0.117 Uiso 1 1 calc R
C24 C 0.30232(18) 1.0124(5) 0.8769(2) 0.0803(10) Uani 1 1 d U
H24A H 0.3138 0.9990 0.8512 0.121 Uiso 1 1 calc R
H24C H 0.3276 1.0132 0.9129 0.121 Uiso 1 1 calc R
H24B H 0.2870 1.0791 0.8692 0.121 Uiso 1 1 calc R
C25 C 0.37368(18) 0.9889(5) 0.5992(2) 0.0788(10) Uani 1 1 d U
H25A H 0.3475 0.9467 0.5937 0.118 Uiso 1 1 calc R
H25C H 0.4013 0.9569 0.6263 0.118 Uiso 1 1 calc R
H25B H 0.3756 0.9944 0.5658 0.118 Uiso 1 1 calc R
C26 C 0.40702(17) 1.1686(5) 0.6214(2) 0.0782(10) Uani 1 1 d U
H26B H 0.4360 1.1328 0.6402 0.117 Uiso 1 1 calc R
H26C H 0.4076 1.2316 0.6406 0.117 Uiso 1 1 calc R
H26A H 0.4019 1.1860 0.5853 0.117 Uiso 1 1 calc R
C27 C 0.32312(17) 1.1443(5) 0.5750(2) 0.0816(10) Uani 1 1 d U
H27B H 0.3250 1.1525 0.5416 0.122 Uiso 1 1 calc R
H27C H 0.3179 1.2113 0.5869 0.122 Uiso 1 1 calc R
H27A H 0.2980 1.0980 0.5693 0.122 Uiso 1 1 calc R
C28 C 0.50524(12) 0.8853(3) 0.87368(15) 0.0441(10) Uani 1 1 d U
H28B H 0.4935 0.8970 0.8997 0.053 Uiso 1 1 calc R
H28A H 0.5295 0.9362 0.8812 0.053 Uiso 1 1 calc R
C29 C 0.4226(2) 1.3161(5) 0.7707(3) 0.108(2) Uani 1 1 d U
H29A H 0.4043 1.2529 0.7575 0.129 Uiso 1 1 calc R
H29B H 0.4139 1.3645 0.7406 0.129 Uiso 1 1 calc R
C30 C 0.4938(3) 1.3526(9) 0.8403(4) 0.166(4) Uani 1 1 d U
H30B H 0.5126 1.4048 0.8343 0.199 Uiso 1 1 calc R
H30A H 0.5141 1.3082 0.8702 0.199 Uiso 1 1 calc R
C31 C 0.4604(4) 1.4044(10) 0.8540(4) 0.187(5) Uani 1 1 d U
H31B H 0.4619 1.4799 0.8511 0.225 Uiso 1 1 calc R
H31A H 0.4662 1.3867 0.8906 0.225 Uiso 1 1 calc R
C32 C 0.4146(4) 1.3632(10) 0.8132(6) 0.183(5) Uani 1 1 d U
H32A H 0.4031 1.3114 0.8297 0.220 Uiso 1 1 calc R
H32B H 0.3922 1.4196 0.7988 0.220 Uiso 1 1 calc R
C33 C 0.54709(11) 0.7418(3) 0.85194(15) 0.0401(9) Uani 1 1 d U
C34 C 0.52619(12) 0.7781(3) 0.88320(15) 0.0434(10) Uani 1 1 d U
C35 C 0.57150(12) 0.6456(3) 0.86635(16) 0.0452(10) Uani 1 1 d U
C36 C 0.54892(17) 0.6220(5) 0.9385(2) 0.0724(11) Uani 1 1 d U
C37 C 0.52702(13) 0.7180(4) 0.92561(16) 0.0521(11) Uani 1 1 d U
H37 H 0.5126 0.7429 0.9455 0.063 Uiso 1 1 calc R
C38 C 0.57135(14) 0.5898(4) 0.90905(19) 0.0573(12) Uani 1 1 d U
H38 H 0.5873 0.5266 0.9186 0.069 Uiso 1 1 calc R
C39 C 0.59816(16) 0.6075(4) 0.8365(2) 0.0638(7) Uani 1 1 d U
C40 C 0.56433(16) 0.5874(4) 0.77646(19) 0.0647(8) Uani 1 1 d U
H40C H 0.5814 0.5726 0.7568 0.097 Uiso 1 1 calc R
H40B H 0.5455 0.6485 0.7614 0.097 Uiso 1 1 calc R
H40A H 0.5450 0.5287 0.7738 0.097 Uiso 1 1 calc R
C41 C 0.62400(16) 0.5050(4) 0.8598(2) 0.0671(9) Uani 1 1 d U
H41A H 0.6024 0.4518 0.8578 0.101 Uiso 1 1 calc R
H41C H 0.6463 0.5155 0.8970 0.101 Uiso 1 1 calc R
H41B H 0.6395 0.4834 0.8393 0.101 Uiso 1 1 calc R
C42 C 0.63392(15) 0.6891(4) 0.8410(2) 0.0643(8) Uani 1 1 d U
H42A H 0.6501 0.6651 0.8217 0.096 Uiso 1 1 calc R
H42C H 0.6554 0.6994 0.8785 0.096 Uiso 1 1 calc R
H42B H 0.6187 0.7541 0.8257 0.096 Uiso 1 1 calc R
C43 C 0.54945(18) 0.5560(5) 0.9842(2) 0.0758(11) Uani 1 1 d U
H43A H 0.5285 0.4983 0.9693 0.114 Uiso 1 1 calc R
H43B H 0.5401 0.5982 1.0061 0.114 Uiso 1 1 calc R
H43C H 0.5801 0.5298 1.0061 0.114 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'
Na Na 0.0362 0.0249 '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 O1 98.99(15) 2_656 .
O1 Y1 O2 94.77(10) 2_656 .
O1 Y1 O2 152.64(9) . .
O1 Y1 O2 152.64(9) 2_656 2_656
O1 Y1 O2 94.78(10) . 2_656
O2 Y1 O2 83.21(13) . 2_656
O1 Y1 N1 102.51(9) 2_656 .
O1 Y1 N1 76.64(9) . .
O2 Y1 N1 77.35(9) . .
O2 Y1 N1 103.62(9) 2_656 .
O1 Y1 N1 76.65(9) 2_656 2_656
O1 Y1 N1 102.52(9) . 2_656
O2 Y1 N1 103.62(9) . 2_656
O2 Y1 N1 77.35(9) 2_656 2_656
N1 Y1 N1 178.74(14) . 2_656
O1 Y1 Na1 130.51(7) 2_656 .
O1 Y1 Na1 130.51(7) . .
O2 Y1 Na1 41.60(7) . .
O2 Y1 Na1 41.60(7) 2_656 .
N1 Y1 Na1 90.63(7) . .
N1 Y1 Na1 90.63(7) 2_656 .
O4 Na1 O4 106.0(3) . 2_656
O4 Na1 O2 133.32(14) . 2_656
O4 Na1 O2 104.79(12) 2_656 2_656
O4 Na1 O2 104.79(13) . .
O4 Na1 O2 133.31(14) 2_656 .
O2 Na1 O2 77.12(14) 2_656 .
O4 Na1 Y1 127.00(12) . .
O4 Na1 Y1 127.00(12) 2_656 .
O2 Na1 Y1 38.56(7) 2_656 .
O2 Na1 Y1 38.56(7) . .
C33 O1 Y1 143.3(2) . .
C6 O2 Y1 133.7(2) . .
C6 O2 Na1 114.5(2) . .
Y1 O2 Na1 99.84(9) . .
C12 O3 C16 115.5(3) . .
C30 O4 C29 108.0(5) . .
C30 O4 Na1 129.5(4) . .
C29 O4 Na1 122.2(4) . .
C5 N1 C8 112.2(3) . .
C5 N1 C28 111.9(3) . .
C8 N1 C28 106.6(3) . .
C5 N1 Y1 107.1(2) . .
C8 N1 Y1 109.9(2) . .
C28 N1 Y1 109.2(2) . .
C16 N2 C11 108.5(3) . .
C16 N2 C9 112.4(4) . .
C11 N2 C9 114.1(4) . .
C2 C1 C6 117.2(4) . .
C2 C1 C4 120.9(4) . .
C6 C1 C4 121.9(4) . .
C3 C2 C1 123.8(4) . .
C3 C2 H2 118.1 . .
C1 C2 H2 118.1 . .
C2 C3 C7 117.5(4) . .
C2 C3 C18 120.5(4) . .
C7 C3 C18 122.0(5) . .
C26 C4 C25 109.8(5) . .
C26 C4 C27 107.0(5) . .
C25 C4 C27 107.7(4) . .
C26 C4 C1 111.7(4) . .
C25 C4 C1 108.3(4) . .
C27 C4 C1 112.3(4) . .
N1 C5 C9 118.2(3) . .
N1 C5 H5B 107.8 . .
C9 C5 H5B 107.8 . .
N1 C5 H5A 107.8 . .
C9 C5 H5A 107.8 . .
H5B C5 H5A 107.1 . .
O2 C6 C10 118.3(3) . .
O2 C6 C1 122.5(4) . .
C10 C6 C1 119.1(3) . .
C10 C7 C3 121.5(4) . .
C10 C7 H7 119.3 . .
C3 C7 H7 119.3 . .
N1 C8 C10 115.2(3) . .
N1 C8 H8B 108.5 . .
C10 C8 H8B 108.5 . .
N1 C8 H8A 108.5 . .
C10 C8 H8A 108.5 . .
H8B C8 H8A 107.5 . .
N2 C9 C5 107.8(3) . .
N2 C9 H9B 110.2 . .
C5 C9 H9B 110.2 . .
N2 C9 H9A 110.2 . .
C5 C9 H9A 110.2 . .
H9B C9 H9A 108.5 . .
C7 C10 C6 120.8(4) . .
C7 C10 C8 119.3(4) . .
C6 C10 C8 119.8(3) . .
N2 C11 C13 112.8(4) . .
N2 C11 H11B 109.0 . .
C13 C11 H11B 109.0 . .
N2 C11 H11A 109.0 . .
C13 C11 H11A 109.0 . .
H11B C11 H11A 107.8 . .
O3 C12 C13 120.3(4) . .
O3 C12 C14 118.0(4) . .
C13 C12 C14 121.6(4) . .
C15 C13 C12 119.1(4) . .
C15 C13 C11 120.7(4) . .
C12 C13 C11 120.2(4) . .
C19 C14 C12 115.9(4) . .
C19 C14 C20 121.8(4) . .
C12 C14 C20 122.3(4) . .
C17 C15 C13 121.8(5) . .
C17 C15 H15 119.1 . .
C13 C15 H15 119.1 . .
N2 C16 O3 114.0(3) . .
N2 C16 H16A 108.8 . .
O3 C16 H16A 108.8 . .
N2 C16 H16B 108.8 . .
O3 C16 H16B 108.8 . .
H16A C16 H16B 107.6 . .
C15 C17 C19 117.5(5) . .
C15 C17 C22 121.7(5) . .
C19 C17 C22 120.8(5) . .
C3 C18 H18C 109.5 . .
C3 C18 H18B 109.5 . .
H18C C18 H18B 109.5 . .
C3 C18 H18A 109.5 . .
H18C C18 H18A 109.5 . .
H18B C18 H18A 109.5 . .
C14 C19 C17 123.9(5) . .
C14 C19 H19 118.0 . .
C17 C19 H19 118.0 . .
C24 C20 C23 107.3(5) . .
C24 C20 C14 109.5(4) . .
C23 C20 C14 111.6(4) . .
C24 C20 C21 111.6(5) . .
C23 C20 C21 107.8(4) . .
C14 C20 C21 109.1(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
H21C C21 H21B 109.5 . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C23 H23A 109.5 . .
H23B C23 H23A 109.5 . .
H23C C23 H23A 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
H24C C24 H24B 109.5 . .
C4 C25 H25A 109.5 . .
C4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
C4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
H25C C25 H25B 109.5 . .
C4 C26 H26B 109.5 . .
C4 C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C4 C26 H26A 109.5 . .
H26B C26 H26A 109.5 . .
H26C C26 H26A 109.5 . .
C4 C27 H27B 109.5 . .
C4 C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C4 C27 H27A 109.5 . .
H27B C27 H27A 109.5 . .
H27C C27 H27A 109.5 . .
N1 C28 C34 116.2(3) . .
N1 C28 H28B 108.2 . .
C34 C28 H28B 108.2 . .
N1 C28 H28A 108.2 . .
C34 C28 H28A 108.2 . .
H28B C28 H28A 107.4 . .
O4 C29 C32 107.5(7) . .
O4 C29 H29A 110.2 . .
C32 C29 H29A 110.2 . .
O4 C29 H29B 110.2 . .
C32 C29 H29B 110.2 . .
H29A C29 H29B 108.5 . .
O4 C30 C31 109.8(8) . .
O4 C30 H30B 109.7 . .
C31 C30 H30B 109.7 . .
O4 C30 H30A 109.7 . .
C31 C30 H30A 109.7 . .
H30B C30 H30A 108.2 . .
C30 C31 C32 104.4(8) . .
C30 C31 H31B 110.9 . .
C32 C31 H31B 110.9 . .
C30 C31 H31A 110.9 . .
C32 C31 H31A 110.9 . .
H31B C31 H31A 108.9 . .
C29 C32 C31 105.7(7) . .
C29 C32 H32A 110.6 . .
C31 C32 H32A 110.6 . .
C29 C32 H32B 110.6 . .
C31 C32 H32B 110.6 . .
H32A C32 H32B 108.7 . .
O1 C33 C34 118.6(3) . .
O1 C33 C35 122.6(3) . .
C34 C33 C35 118.7(4) . .
C37 C34 C33 120.8(4) . .
C37 C34 C28 118.9(4) . .
C33 C34 C28 120.2(4) . .
C38 C35 C33 117.7(4) . .
C38 C35 C39 121.7(4) . .
C33 C35 C39 120.6(4) . .
C37 C36 C38 117.5(4) . .
C37 C36 C43 121.0(5) . .
C38 C36 C43 121.5(5) . .
C36 C37 C34 121.0(4) . .
C36 C37 H37 119.5 . .
C34 C37 H37 119.5 . .
C35 C38 C36 124.2(4) . .
C35 C38 H38 117.9 . .
C36 C38 H38 117.9 . .
C42 C39 C35 110.0(4) . .
C42 C39 C41 107.3(4) . .
C35 C39 C41 112.5(4) . .
C42 C39 C40 110.1(4) . .
C35 C39 C40 109.6(4) . .
C41 C39 C40 107.3(4) . .
C39 C40 H40C 109.5 . .
C39 C40 H40B 109.5 . .
H40C C40 H40B 109.5 . .
C39 C40 H40A 109.5 . .
H40C C40 H40A 109.5 . .
H40B C40 H40A 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
H41C C41 H41B 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
H42C C42 H42B 109.5 . .
C36 C43 H43A 109.5 . .
C36 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C36 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 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 2.136(2) 2_656
Y1 O1 2.136(2) .
Y1 O2 2.212(2) .
Y1 O2 2.212(2) 2_656
Y1 N1 2.564(3) .
Y1 N1 2.564(3) 2_656
Y1 Na1 3.497(2) .
Na1 O4 2.320(4) .
Na1 O4 2.320(4) 2_656
Na1 O2 2.356(3) 2_656
Na1 O2 2.356(3) .
O1 C33 1.328(4) .
O2 C6 1.348(4) .
O3 C12 1.384(5) .
O3 C16 1.439(5) .
O4 C30 1.400(9) .
O4 C29 1.424(7) .
N1 C5 1.476(5) .
N1 C8 1.476(5) .
N1 C28 1.495(5) .
N2 C16 1.423(5) .
N2 C11 1.460(6) .
N2 C9 1.470(5) .
C1 C2 1.403(6) .
C1 C6 1.412(5) .
C1 C4 1.547(7) .
C2 C3 1.372(7) .
C2 H2 0.9300 .
C3 C7 1.383(6) .
C3 C18 1.514(6) .
C4 C26 1.519(8) .
C4 C25 1.526(8) .
C4 C27 1.527(7) .
C5 C9 1.524(5) .
C5 H5B 0.9700 .
C5 H5A 0.9700 .
C6 C10 1.399(5) .
C7 C10 1.374(5) .
C7 H7 0.9300 .
C8 C10 1.503(5) .
C8 H8B 0.9700 .
C8 H8A 0.9700 .
C9 H9B 0.9700 .
C9 H9A 0.9700 .
C11 C13 1.510(6) .
C11 H11B 0.9700 .
C11 H11A 0.9700 .
C12 C13 1.385(6) .
C12 C14 1.408(6) .
C13 C15 1.377(6) .
C14 C19 1.381(6) .
C14 C20 1.535(7) .
C15 C17 1.370(7) .
C15 H15 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C19 1.390(7) .
C17 C22 1.494(7) .
C18 H18C 0.9600 .
C18 H18B 0.9600 .
C18 H18A 0.9600 .
C19 H19 0.9300 .
C20 C24 1.512(8) .
C20 C23 1.532(7) .
C20 C21 1.545(8) .
C21 H21A 0.9600 .
C21 H21C 0.9600 .
C21 H21B 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C23 H23A 0.9600 .
C24 H24A 0.9600 .
C24 H24C 0.9600 .
C24 H24B 0.9600 .
C25 H25A 0.9600 .
C25 H25C 0.9600 .
C25 H25B 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C26 H26A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C27 H27A 0.9600 .
C28 C34 1.497(6) .
C28 H28B 0.9700 .
C28 H28A 0.9700 .
C29 C32 1.448(11) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.465(11) .
C30 H30B 0.9700 .
C30 H30A 0.9700 .
C31 C32 1.496(13) .
C31 H31B 0.9700 .
C31 H31A 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.404(5) .
C33 C35 1.417(6) .
C34 C37 1.393(6) .
C35 C38 1.383(6) .
C35 C39 1.528(6) .
C36 C37 1.380(7) .
C36 C38 1.383(7) .
C36 C43 1.515(7) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C42 1.524(7) .
C39 C41 1.529(6) .
C39 C40 1.539(7) .
C40 H40C 0.9600 .
C40 H40B 0.9600 .
C40 H40A 0.9600 .
C41 H41A 0.9600 .
C41 H41C 0.9600 .
C41 H41B 0.9600 .
C42 H42A 0.9600 .
C42 H42C 0.9600 .
C42 H42B 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
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 0.021 0.479 0.000 1477 172 ' '
2 0.327 0.827 0.500 1477 172 ' '
