#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:17:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179916 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/11/7021106.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_7021106
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Wu, Jiang'
'Lv, Dong-Yu'
'Tang, Yu'
'Zhu, Kongyang'
'Wu, Jincai'
_publ_section_title
;
 Lanthanide coordination polymers based on 5-(2'-carboxylphenyl)
 nicotinate: syntheses, structure diversity, dehydration/hydration,
 luminescence and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4822
_journal_page_last               4830
_journal_paper_doi               10.1039/c2dt32674d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C39 H25 Lu2 N3 O14'
_chemical_formula_weight         1109.56
_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                103.635(2)
_cell_angle_beta                 99.747(2)
_cell_angle_gamma                108.5040(10)
_cell_formula_units_Z            2
_cell_length_a                   11.476(2)
_cell_length_b                   12.667(2)
_cell_length_c                   13.512(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1745.5(6)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12924
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.704
_exptl_absorpt_correction_T_max  0.3950
_exptl_absorpt_correction_T_min  0.3297
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0127P)²+1.8309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                5426
_reflns_number_total             6418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32674d.txt
_cod_data_source_block           Lu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021106
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
Lu1 Lu 0.469874(17) 0.418951(15) 0.600911(13) 0.01450(5) Uani 1 1 d .
Lu2 Lu 0.854113(18) 0.458713(17) 0.853676(15) 0.02125(6) Uani 1 1 d .
O1 O 0.6479(3) 0.4147(3) 0.5447(2) 0.0224(7) Uani 1 1 d .
O2 O 0.6765(3) 0.4914(3) 0.4134(2) 0.0271(8) Uani 1 1 d .
O3 O 0.9867(4) 0.3821(4) 0.8135(3) 0.0571(12) Uani 1 1 d .
O4 O 1.1501(4) 0.4167(3) 0.7458(3) 0.0536(11) Uani 1 1 d .
O5 O 0.3480(4) 0.2464(3) 0.4613(2) 0.0417(10) Uani 1 1 d .
O6 O 0.4186(3) 0.3955(3) 0.4075(2) 0.0245(7) Uani 1 1 d .
O7 O 0.4899(3) -0.2703(3) 0.3558(3) 0.0296(8) Uani 1 1 d .
O8 O 0.2955(3) -0.3065(3) 0.2619(2) 0.0291(8) Uani 1 1 d .
O9 O 0.8011(3) 0.3689(3) 0.9695(3) 0.0383(9) Uani 1 1 d .
O10 O 0.9829(3) 0.3787(3) 1.0630(3) 0.0409(9) Uani 1 1 d .
O11 O 0.2763(3) 0.4561(3) 1.0965(2) 0.0295(8) Uani 1 1 d .
O12 O 0.4312(3) 0.4845(3) 1.2331(2) 0.0313(8) Uani 1 1 d .
O13 O 0.3168(4) 0.3336(3) 0.6764(3) 0.0497(11) Uani 1 1 d .
H1W H 0.2632 0.3601 0.6980 0.060 Uiso 1 1 d R
H2W H 0.3475 0.3213 0.7324 0.060 Uiso 1 1 d R
O14 O 0.8593(3) 0.5316(3) 0.7173(2) 0.0281(8) Uani 1 1 d .
H3W H 0.7943 0.4956 0.6647 0.034 Uiso 1 1 d R
H4W H 0.9125 0.5626 0.6859 0.034 Uiso 1 1 d R
N1 N 0.9720(4) 0.3698(3) 0.3845(3) 0.0251(9) Uani 1 1 d .
N2 N 0.5951(4) 0.0837(3) 0.4152(3) 0.0366(11) Uani 1 1 d .
N3 N 0.4319(4) 0.2887(4) 0.8880(3) 0.0444(12) Uani 1 1 d .
C1 C 0.7004(4) 0.4340(4) 0.4721(3) 0.0181(10) Uani 1 1 d .
C2 C 0.8029(4) 0.3844(4) 0.4602(3) 0.0187(10) Uani 1 1 d .
C3 C 0.8769(4) 0.4075(4) 0.3911(3) 0.0244(11) Uani 1 1 d .
H3 H 0.8595 0.4508 0.3478 0.029 Uiso 1 1 calc R
C4 C 0.9936(5) 0.3050(4) 0.4458(4) 0.0288(11) Uani 1 1 d .
H4 H 1.0603 0.2789 0.4412 0.035 Uiso 1 1 calc R
C5 C 0.9239(4) 0.2747(4) 0.5150(4) 0.0232(10) Uani 1 1 d .
C6 C 0.8261(4) 0.3166(4) 0.5211(3) 0.0227(10) Uani 1 1 d .
H6 H 0.7761 0.2985 0.5667 0.027 Uiso 1 1 calc R
C7 C 0.9394(4) 0.1884(4) 0.5726(4) 0.0233(11) Uani 1 1 d .
C8 C 0.8881(5) 0.0757(5) 0.5192(5) 0.0486(16) Uani 1 1 d .
H8 H 0.8515 0.0522 0.4469 0.058 Uiso 1 1 calc R
C9 C 0.8877(6) -0.0100(6) 0.5697(7) 0.064(2) Uani 1 1 d .
H9 H 0.8521 -0.0891 0.5310 0.077 Uiso 1 1 calc R
C10 C 0.9401(7) 0.0243(7) 0.6760(7) 0.069(2) Uani 1 1 d .
H10 H 0.9409 -0.0315 0.7099 0.083 Uiso 1 1 calc R
C11 C 0.9916(6) 0.1413(6) 0.7331(6) 0.0595(19) Uani 1 1 d .
H11 H 1.0266 0.1643 0.8057 0.071 Uiso 1 1 calc R
C12 C 0.9915(5) 0.2258(5) 0.6825(5) 0.0369(13) Uani 1 1 d .
C13 C 1.0488(5) 0.3515(5) 0.7507(4) 0.0378(14) Uani 1 1 d .
C14 C 0.3602(4) 0.2857(4) 0.3870(3) 0.0188(10) Uani 1 1 d .
C15 C 0.3037(4) 0.2070(4) 0.2745(3) 0.0209(10) Uani 1 1 d .
C16 C 0.2284(4) 0.2431(4) 0.2095(3) 0.0252(11) Uani 1 1 d .
H16 H 0.2201 0.3142 0.2361 0.030 Uiso 1 1 calc R
C17 C 0.1650(5) 0.1759(4) 0.1054(4) 0.0309(12) Uani 1 1 d .
H17 H 0.1145 0.2012 0.0626 0.037 Uiso 1 1 calc R
C18 C 0.1784(5) 0.0711(4) 0.0671(4) 0.0351(13) Uani 1 1 d .
H18 H 0.1371 0.0250 -0.0025 0.042 Uiso 1 1 calc R
C19 C 0.2527(5) 0.0339(4) 0.1313(4) 0.0277(11) Uani 1 1 d .
H19 H 0.2609 -0.0372 0.1039 0.033 Uiso 1 1 calc R
C20 C 0.3155(4) 0.0997(4) 0.2357(3) 0.0221(10) Uani 1 1 d .
C21 C 0.3954(4) 0.0520(4) 0.2979(3) 0.0208(10) Uani 1 1 d .
C22 C 0.5158(5) 0.1220(4) 0.3638(4) 0.0317(12) Uani 1 1 d .
H22 H 0.5433 0.2019 0.3728 0.038 Uiso 1 1 calc R
C23 C 0.5560(5) -0.0306(4) 0.3991(4) 0.0304(12) Uani 1 1 d .
H23 H 0.6102 -0.0590 0.4343 0.037 Uiso 1 1 calc R
C24 C 0.4401(4) -0.1104(4) 0.3335(3) 0.0199(10) Uani 1 1 d .
C25 C 0.3575(4) -0.0672(4) 0.2846(3) 0.0216(10) Uani 1 1 d .
H25 H 0.2767 -0.1180 0.2428 0.026 Uiso 1 1 calc R
C26 C 0.4068(4) -0.2382(4) 0.3167(3) 0.0207(10) Uani 1 1 d .
C27 C 0.8626(5) 0.3407(4) 1.0362(4) 0.0270(11) Uani 1 1 d .
C28 C 0.7905(4) 0.2526(4) 1.0834(3) 0.0231(10) Uani 1 1 d .
C29 C 0.8589(5) 0.1993(4) 1.1344(4) 0.0342(12) Uani 1 1 d .
H29 H 0.9458 0.2219 1.1404 0.041 Uiso 1 1 calc R
C30 C 0.8016(6) 0.1140(5) 1.1764(4) 0.0475(16) Uani 1 1 d .
H30 H 0.8489 0.0782 1.2090 0.057 Uiso 1 1 calc R
C31 C 0.6741(7) 0.0822(5) 1.1697(5) 0.0571(18) Uani 1 1 d .
H31 H 0.6336 0.0238 1.1969 0.069 Uiso 1 1 calc R
C32 C 0.6065(6) 0.1378(5) 1.1224(5) 0.0523(17) Uani 1 1 d .
H32 H 0.5205 0.1171 1.1200 0.063 Uiso 1 1 calc R
C33 C 0.6610(5) 0.2229(4) 1.0783(4) 0.0287(11) Uani 1 1 d .
C34 C 0.5742(4) 0.2766(4) 1.0354(4) 0.0269(11) Uani 1 1 d .
C35 C 0.5219(5) 0.2529(5) 0.9284(4) 0.0381(13) Uani 1 1 d .
H35 H 0.5518 0.2088 0.8811 0.046 Uiso 1 1 calc R
C36 C 0.3879(5) 0.3502(4) 0.9562(3) 0.0298(12) Uani 1 1 d .
H36 H 0.3241 0.3746 0.9301 0.036 Uiso 1 1 calc R
C37 C 0.4339(4) 0.3792(4) 1.0649(3) 0.0226(10) Uani 1 1 d .
C38 C 0.5289(4) 0.3447(4) 1.1049(4) 0.0259(11) Uani 1 1 d .
H38 H 0.5629 0.3663 1.1775 0.031 Uiso 1 1 calc R
C39 C 0.3776(4) 0.4464(4) 1.1367(3) 0.0219(10) Uani 1 1 d .
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'
Lu Lu -0.4720 5.8584 '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
O12 Lu1 O7 83.35(12) 2_667 2_656
O12 Lu1 O13 80.89(14) 2_667 .
O7 Lu1 O13 71.61(12) 2_656 .
O12 Lu1 O1 96.90(12) 2_667 .
O7 Lu1 O1 74.89(11) 2_656 .
O13 Lu1 O1 146.46(12) . .
O12 Lu1 O2 96.56(12) 2_667 2_666
O7 Lu1 O2 144.75(11) 2_656 2_666
O13 Lu1 O2 73.58(12) . 2_666
O1 Lu1 O2 139.45(10) . 2_666
O12 Lu1 O6 78.05(11) 2_667 2_666
O7 Lu1 O6 139.10(11) 2_656 2_666
O13 Lu1 O6 138.71(12) . 2_666
O1 Lu1 O6 71.65(11) . 2_666
O2 Lu1 O6 74.06(11) 2_666 2_666
O12 Lu1 O5 152.86(11) 2_667 .
O7 Lu1 O5 72.37(12) 2_656 .
O13 Lu1 O5 80.09(13) . .
O1 Lu1 O5 88.48(12) . .
O2 Lu1 O5 96.43(13) 2_666 .
O6 Lu1 O5 128.57(10) 2_666 .
O12 Lu1 O6 154.07(11) 2_667 .
O7 Lu1 O6 115.20(11) 2_656 .
O13 Lu1 O6 121.05(13) . .
O1 Lu1 O6 72.63(10) . .
O2 Lu1 O6 78.74(10) 2_666 .
O6 Lu1 O6 76.14(11) 2_666 .
O5 Lu1 O6 52.53(10) . .
O12 Lu1 Lu1 117.66(9) 2_667 2_666
O7 Lu1 Lu1 137.97(8) 2_656 2_666
O13 Lu1 Lu1 143.05(10) . 2_666
O1 Lu1 Lu1 67.11(7) . 2_666
O2 Lu1 Lu1 72.75(7) 2_666 2_666
O6 Lu1 Lu1 39.65(7) 2_666 2_666
O5 Lu1 Lu1 88.97(8) . 2_666
O6 Lu1 Lu1 36.49(7) . 2_666
O3 Lu2 O8 88.14(15) . 2_656
O3 Lu2 O10 87.27(15) . 2_767
O8 Lu2 O10 166.35(13) 2_656 2_767
O3 Lu2 O9 96.83(15) . .
O8 Lu2 O9 85.30(13) 2_656 .
O10 Lu2 O9 108.01(13) 2_767 .
O3 Lu2 O11 176.99(14) . 2_667
O8 Lu2 O11 94.65(12) 2_656 2_667
O10 Lu2 O11 90.27(13) 2_767 2_667
O9 Lu2 O11 82.28(12) . 2_667
O3 Lu2 O14 90.67(14) . .
O8 Lu2 O14 83.90(11) 2_656 .
O10 Lu2 O14 83.31(12) 2_767 .
O9 Lu2 O14 166.64(12) . .
O11 Lu2 O14 90.77(11) 2_667 .
C1 O1 Lu1 140.7(3) . .
C1 O2 Lu1 132.1(3) . 2_666
C13 O3 Lu2 151.6(4) . .
C14 O5 Lu1 98.7(3) . .
C14 O6 Lu1 164.7(3) . 2_666
C14 O6 Lu1 90.2(2) . .
Lu1 O6 Lu1 103.86(11) 2_666 .
C26 O7 Lu1 145.6(3) . 2_656
C26 O8 Lu2 159.0(3) . 2_656
C27 O9 Lu2 132.9(3) . .
C27 O10 Lu2 140.1(3) . 2_767
C39 O11 Lu2 138.6(3) . 2_667
C39 O12 Lu1 170.1(3) . 2_667
Lu1 O13 H1W 127.4 . .
Lu1 O13 H2W 112.7 . .
H1W O13 H2W 98.3 . .
Lu2 O14 H3W 114.9 . .
Lu2 O14 H4W 139.6 . .
H3W O14 H4W 98.8 . .
C3 N1 C4 118.0(4) . .
C23 N2 C22 116.7(4) . .
C36 N3 C35 117.1(4) . .
O2 C1 O1 125.7(4) . .
O2 C1 C2 119.0(4) . .
O1 C1 C2 115.2(4) . .
C6 C2 C3 118.4(4) . .
C6 C2 C1 119.6(4) . .
C3 C2 C1 121.9(4) . .
N1 C3 C2 122.3(4) . .
N1 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
N1 C4 C5 124.3(4) . .
N1 C4 H4 117.9 . .
C5 C4 H4 117.9 . .
C4 C5 C6 116.4(4) . .
C4 C5 C7 122.9(4) . .
C6 C5 C7 120.3(4) . .
C2 C6 C5 120.6(4) . .
C2 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C8 C7 C12 120.4(5) . .
C8 C7 C5 118.2(5) . .
C12 C7 C5 120.9(4) . .
C7 C8 C9 121.3(6) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C10 C9 C8 119.3(6) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 120.1(6) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C12 120.3(6) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C7 118.5(5) . .
C11 C12 C13 116.9(5) . .
C7 C12 C13 124.6(4) . .
O4 C13 O3 123.7(6) . .
O4 C13 C12 120.6(5) . .
O3 C13 C12 115.6(5) . .
O5 C14 O6 118.3(4) . .
O5 C14 C15 121.0(4) . .
O6 C14 C15 120.6(4) . .
C16 C15 C20 119.6(4) . .
C16 C15 C14 115.6(4) . .
C20 C15 C14 124.6(4) . .
C15 C16 C17 121.7(4) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 118.5(4) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C17 C18 C19 120.4(4) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C20 121.7(4) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C19 C20 C15 118.1(4) . .
C19 C20 C21 117.3(4) . .
C15 C20 C21 124.5(4) . .
C22 C21 C25 116.3(4) . .
C22 C21 C20 122.1(4) . .
C25 C21 C20 121.3(4) . .
N2 C22 C21 125.0(4) . .
N2 C22 H22 117.5 . .
C21 C22 H22 117.5 . .
N2 C23 C24 124.3(4) . .
N2 C23 H23 117.9 . .
C24 C23 H23 117.9 . .
C23 C24 C25 117.7(4) . .
C23 C24 C26 120.3(4) . .
C25 C24 C26 122.0(4) . .
C24 C25 C21 120.0(4) . .
C24 C25 H25 120.0 . .
C21 C25 H25 120.0 . .
O7 C26 O8 124.6(4) . .
O7 C26 C24 118.0(4) . .
O8 C26 C24 117.4(4) . .
O9 C27 O10 122.9(5) . .
O9 C27 C28 118.4(4) . .
O10 C27 C28 118.6(4) . .
C29 C28 C33 119.5(4) . .
C29 C28 C27 116.8(4) . .
C33 C28 C27 123.8(4) . .
C30 C29 C28 121.7(5) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C31 C30 C29 119.4(5) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C30 C31 C32 119.2(5) . .
C30 C31 H31 120.4 . .
C32 C31 H31 120.4 . .
C31 C32 C33 122.8(5) . .
C31 C32 H32 118.6 . .
C33 C32 H32 118.6 . .
C32 C33 C28 117.4(5) . .
C32 C33 C34 114.9(4) . .
C28 C33 C34 127.6(4) . .
C35 C34 C38 116.3(4) . .
C35 C34 C33 123.9(4) . .
C38 C34 C33 119.3(4) . .
N3 C35 C34 125.0(5) . .
N3 C35 H35 117.5 . .
C34 C35 H35 117.5 . .
N3 C36 C37 122.5(5) . .
N3 C36 H36 118.7 . .
C37 C36 H36 118.7 . .
C38 C37 C36 119.5(4) . .
C38 C37 C39 121.1(4) . .
C36 C37 C39 119.4(4) . .
C37 C38 C34 119.4(4) . .
C37 C38 H38 120.3 . .
C34 C38 H38 120.3 . .
O12 C39 O11 123.9(4) . .
O12 C39 C37 118.0(4) . .
O11 C39 C37 117.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O12 2.186(3) 2_667
Lu1 O7 2.254(3) 2_656
Lu1 O13 2.284(3) .
Lu1 O1 2.309(3) .
Lu1 O2 2.314(3) 2_666
Lu1 O6 2.333(3) 2_666
Lu1 O5 2.348(3) .
Lu1 O6 2.503(3) .
Lu1 Lu1 3.8089(6) 2_666
Lu2 O3 2.127(4) .
Lu2 O8 2.162(3) 2_656
Lu2 O10 2.181(3) 2_767
Lu2 O9 2.198(3) .
Lu2 O11 2.209(3) 2_667
Lu2 O14 2.248(3) .
O1 C1 1.266(5) .
O2 C1 1.248(5) .
O2 Lu1 2.314(3) 2_666
O3 C13 1.265(6) .
O4 C13 1.217(6) .
O5 C14 1.231(5) .
O6 C14 1.274(5) .
O6 Lu1 2.333(3) 2_666
O7 C26 1.237(5) .
O7 Lu1 2.254(3) 2_656
O8 C26 1.267(5) .
O8 Lu2 2.162(3) 2_656
O9 C27 1.240(5) .
O10 C27 1.263(6) .
O10 Lu2 2.181(3) 2_767
O11 C39 1.253(5) .
O11 Lu2 2.209(3) 2_667
O12 C39 1.246(5) .
O12 Lu1 2.186(3) 2_667
O13 H1W 0.8494 .
O13 H2W 0.8497 .
O14 H3W 0.8498 .
O14 H4W 0.8499 .
N1 C3 1.330(5) .
N1 C4 1.343(6) .
N2 C23 1.323(6) .
N2 C22 1.331(6) .
N3 C36 1.334(6) .
N3 C35 1.340(6) .
C1 C2 1.514(6) .
C2 C6 1.374(6) .
C2 C3 1.385(6) .
C3 H3 0.9300 .
C4 C5 1.374(6) .
C4 H4 0.9300 .
C5 C6 1.391(6) .
C5 C7 1.520(6) .
C6 H6 0.9300 .
C7 C8 1.320(7) .
C7 C12 1.405(7) .
C8 C9 1.411(8) .
C8 H8 0.9300 .
C9 C10 1.364(9) .
C9 H9 0.9300 .
C10 C11 1.375(9) .
C10 H10 0.9300 .
C11 C12 1.401(7) .
C11 H11 0.9300 .
C12 C13 1.502(8) .
C14 C15 1.505(6) .
C15 C16 1.382(6) .
C15 C20 1.395(6) .
C16 C17 1.388(6) .
C16 H16 0.9300 .
C17 C18 1.373(6) .
C17 H17 0.9300 .
C18 C19 1.378(6) .
C18 H18 0.9300 .
C19 C20 1.388(6) .
C19 H19 0.9300 .
C20 C21 1.497(6) .
C21 C22 1.387(6) .
C21 C25 1.389(6) .
C22 H22 0.9300 .
C23 C24 1.379(6) .
C23 H23 0.9300 .
C24 C25 1.386(6) .
C24 C26 1.491(6) .
C25 H25 0.9300 .
C27 C28 1.505(6) .
C28 C29 1.385(6) .
C28 C33 1.398(6) .
C29 C30 1.373(7) .
C29 H29 0.9300 .
C30 C31 1.370(8) .
C30 H30 0.9300 .
C31 C32 1.378(8) .
C31 H31 0.9300 .
C32 C33 1.382(7) .
C32 H32 0.9300 .
C33 C34 1.487(6) .
C34 C35 1.389(7) .
C34 C38 1.401(6) .
C35 H35 0.9300 .
C36 C37 1.389(6) .
C36 H36 0.9300 .
C37 C38 1.374(6) .
C37 C39 1.501(6) .
C38 H38 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H4W N1 0.85 1.87 2.717(5) 179.4 2_766
O14 H3W O1 0.85 1.92 2.774(4) 179.5 .
O13 H2W N3 0.85 2.35 3.195(6) 179.5 .
O13 H1W O4 0.85 1.81 2.658(5) 179.3 1_455
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_4
O12 Lu1 O1 C1 -132.1(4) 2_667 .
O7 Lu1 O1 C1 146.7(5) 2_656 .
O13 Lu1 O1 C1 144.0(4) . .
O2 Lu1 O1 C1 -23.6(5) 2_666 .
O6 Lu1 O1 C1 -57.2(4) 2_666 .
O5 Lu1 O1 C1 74.6(4) . .
O6 Lu1 O1 C1 23.6(4) . .
Lu1 Lu1 O1 C1 -15.0(4) 2_666 .
O8 Lu2 O3 C13 71.7(9) 2_656 .
O10 Lu2 O3 C13 -95.4(9) 2_767 .
O9 Lu2 O3 C13 156.8(9) . .
O11 Lu2 O3 C13 -131(2) 2_667 .
O14 Lu2 O3 C13 -12.1(9) . .
O12 Lu1 O5 C14 -168.4(3) 2_667 .
O7 Lu1 O5 C14 -140.8(3) 2_656 .
O13 Lu1 O5 C14 145.5(3) . .
O1 Lu1 O5 C14 -66.2(3) . .
O2 Lu1 O5 C14 73.4(3) 2_666 .
O6 Lu1 O5 C14 -1.3(4) 2_666 .
O6 Lu1 O5 C14 2.9(3) . .
Lu1 Lu1 O5 C14 0.9(3) 2_666 .
O12 Lu1 O6 C14 168.2(3) 2_667 .
O7 Lu1 O6 C14 35.7(3) 2_656 .
O13 Lu1 O6 C14 -47.2(3) . .
O1 Lu1 O6 C14 99.0(2) . .
O2 Lu1 O6 C14 -110.1(2) 2_666 .
O6 Lu1 O6 C14 173.8(3) 2_666 .
O5 Lu1 O6 C14 -2.8(2) . .
Lu1 Lu1 O6 C14 173.8(3) 2_666 .
O12 Lu1 O6 Lu1 -5.6(3) 2_667 2_666
O7 Lu1 O6 Lu1 -138.09(12) 2_656 2_666
O13 Lu1 O6 Lu1 139.01(12) . 2_666
O1 Lu1 O6 Lu1 -74.78(12) . 2_666
O2 Lu1 O6 Lu1 76.16(12) 2_666 2_666
O6 Lu1 O6 Lu1 0.0 2_666 2_666
O5 Lu1 O6 Lu1 -176.60(19) . 2_666
O3 Lu2 O9 C27 37.2(5) . .
O8 Lu2 O9 C27 124.7(5) 2_656 .
O10 Lu2 O9 C27 -52.2(5) 2_767 .
O11 Lu2 O9 C27 -139.9(5) 2_667 .
O14 Lu2 O9 C27 160.9(5) . .
Lu1 O2 C1 O1 -2.7(7) 2_666 .
Lu1 O2 C1 C2 179.0(3) 2_666 .
Lu1 O1 C1 O2 17.5(7) . .
Lu1 O1 C1 C2 -164.2(3) . .
O2 C1 C2 C6 -177.0(4) . .
O1 C1 C2 C6 4.6(6) . .
O2 C1 C2 C3 4.5(6) . .
O1 C1 C2 C3 -173.9(4) . .
C4 N1 C3 C2 1.6(7) . .
C6 C2 C3 N1 -2.5(7) . .
C1 C2 C3 N1 176.1(4) . .
C3 N1 C4 C5 0.1(7) . .
N1 C4 C5 C6 -0.9(7) . .
N1 C4 C5 C7 171.8(4) . .
C3 C2 C6 C5 1.6(7) . .
C1 C2 C6 C5 -177.0(4) . .
C4 C5 C6 C2 0.0(7) . .
C7 C5 C6 C2 -172.9(4) . .
C4 C5 C7 C8 -76.7(6) . .
C6 C5 C7 C8 95.7(6) . .
C4 C5 C7 C12 111.9(5) . .
C6 C5 C7 C12 -75.7(6) . .
C12 C7 C8 C9 -2.2(8) . .
C5 C7 C8 C9 -173.7(5) . .
C7 C8 C9 C10 0.8(9) . .
C8 C9 C10 C11 0.5(10) . .
C9 C10 C11 C12 -0.5(10) . .
C10 C11 C12 C7 -0.9(8) . .
C10 C11 C12 C13 179.6(5) . .
C8 C7 C12 C11 2.2(7) . .
C5 C7 C12 C11 173.5(5) . .
C8 C7 C12 C13 -178.3(5) . .
C5 C7 C12 C13 -7.1(7) . .
Lu2 O3 C13 O4 85.1(10) . .
Lu2 O3 C13 C12 -96.6(9) . .
C11 C12 C13 O4 109.0(6) . .
C7 C12 C13 O4 -70.5(7) . .
C11 C12 C13 O3 -69.3(6) . .
C7 C12 C13 O3 111.2(6) . .
Lu1 O5 C14 O6 -5.2(4) . .
Lu1 O5 C14 C15 176.9(3) . .
Lu1 O6 C14 O5 161.4(8) 2_666 .
Lu1 O6 C14 O5 4.8(4) . .
Lu1 O6 C14 C15 -20.7(13) 2_666 .
Lu1 O6 C14 C15 -177.3(4) . .
O5 C14 C15 C16 128.1(5) . .
O6 C14 C15 C16 -49.7(6) . .
O5 C14 C15 C20 -47.4(7) . .
O6 C14 C15 C20 134.8(5) . .
C20 C15 C16 C17 -0.8(7) . .
C14 C15 C16 C17 -176.6(4) . .
C15 C16 C17 C18 -0.1(7) . .
C16 C17 C18 C19 0.4(8) . .
C17 C18 C19 C20 0.3(8) . .
C18 C19 C20 C15 -1.2(7) . .
C18 C19 C20 C21 -179.1(4) . .
C16 C15 C20 C19 1.5(7) . .
C14 C15 C20 C19 176.8(4) . .
C16 C15 C20 C21 179.2(4) . .
C14 C15 C20 C21 -5.5(7) . .
C19 C20 C21 C22 136.2(5) . .
C15 C20 C21 C22 -41.5(7) . .
C19 C20 C21 C25 -37.4(6) . .
C15 C20 C21 C25 144.9(5) . .
C23 N2 C22 C21 2.0(8) . .
C25 C21 C22 N2 -1.0(8) . .
C20 C21 C22 N2 -174.9(5) . .
C22 N2 C23 C24 -0.1(8) . .
N2 C23 C24 C25 -2.6(7) . .
N2 C23 C24 C26 177.3(5) . .
C23 C24 C25 C21 3.5(7) . .
C26 C24 C25 C21 -176.4(4) . .
C22 C21 C25 C24 -1.8(7) . .
C20 C21 C25 C24 172.1(4) . .
Lu1 O7 C26 O8 -15.4(8) 2_656 .
Lu1 O7 C26 C24 165.6(4) 2_656 .
Lu2 O8 C26 O7 -40.9(11) 2_656 .
Lu2 O8 C26 C24 138.1(7) 2_656 .
C23 C24 C26 O7 -6.1(6) . .
C25 C24 C26 O7 173.9(4) . .
C23 C24 C26 O8 174.9(4) . .
C25 C24 C26 O8 -5.2(6) . .
Lu2 O9 C27 O10 12.6(8) . .
Lu2 O9 C27 C28 -164.2(3) . .
Lu2 O10 C27 O9 68.3(7) 2_767 .
Lu2 O10 C27 C28 -114.9(5) 2_767 .
O9 C27 C28 C29 162.9(5) . .
O10 C27 C28 C29 -14.1(7) . .
O9 C27 C28 C33 -17.2(7) . .
O10 C27 C28 C33 165.9(5) . .
C33 C28 C29 C30 2.9(8) . .
C27 C28 C29 C30 -177.2(5) . .
C28 C29 C30 C31 -1.4(9) . .
C29 C30 C31 C32 -1.0(9) . .
C30 C31 C32 C33 1.8(10) . .
C31 C32 C33 C28 -0.3(9) . .
C31 C32 C33 C34 -177.2(6) . .
C29 C28 C33 C32 -2.0(7) . .
C27 C28 C33 C32 178.1(5) . .
C29 C28 C33 C34 174.5(5) . .
C27 C28 C33 C34 -5.4(8) . .
C32 C33 C34 C35 -105.8(6) . .
C28 C33 C34 C35 77.6(7) . .
C32 C33 C34 C38 66.2(7) . .
C28 C33 C34 C38 -110.4(6) . .
C36 N3 C35 C34 -1.1(8) . .
C38 C34 C35 N3 -0.9(8) . .
C33 C34 C35 N3 171.4(5) . .
C35 N3 C36 C37 1.3(8) . .
N3 C36 C37 C38 0.5(8) . .
N3 C36 C37 C39 -178.7(5) . .
C36 C37 C38 C34 -2.6(7) . .
C39 C37 C38 C34 176.6(4) . .
C35 C34 C38 C37 2.7(7) . .
C33 C34 C38 C37 -169.9(4) . .
Lu1 O12 C39 O11 -65(2) 2_667 .
Lu1 O12 C39 C37 118.3(18) 2_667 .
Lu2 O11 C39 O12 5.8(8) 2_667 .
Lu2 O11 C39 C37 -177.7(3) 2_667 .
C38 C37 C39 O12 10.0(7) . .
C36 C37 C39 O12 -170.8(4) . .
C38 C37 C39 O11 -166.7(4) . .
C36 C37 C39 O11 12.5(7) . .
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 0.237 0.107 0.722 10 2 ' '
2 0.762 0.893 0.278 10 2 ' '
