#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:53:49 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/83/7718329.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_7718329
loop_
_publ_author_name
'Liu, Wan-Li'
'Wang, Yu'
'Hu, Yue-Qiao'
'Lü, Lei'
_publ_section_title
;
 Conductivity of a series of (4,8)-connected lanthanide metal-organic
 frameworks with [Ln₄O₅] clusters and high
 selectivity for visual sensing of nitrophenol compounds.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6866
_journal_page_last               6875
_journal_paper_doi               10.1039/d4dt03520h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C25 H26 N18 O23 Sm4'
_chemical_formula_weight         1548.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9882(5)
_cell_length_b                   19.5458(8)
_cell_length_c                   8.3146(3)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.91
_cell_volume                     2110.78(14)
_computing_cell_refinement       SAINT
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26347
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.909
_exptl_absorpt_coefficient_mu    5.587
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_description       Block
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0194P)²+8.7029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1879
_reflns_number_total             2006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03520h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718328--7718331.cif.'
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               7718329
_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_min   0.373
_shelx_estimated_absorpt_t_max   0.433
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, 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
C2 C 0.5326(3) 0.4705(2) 0.1391(5) 0.0176(9) Uani 1 1 d . . . . .
H2 H 0.554662 0.450108 0.234174 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4957(3) 0.5375(2) 0.1453(5) 0.0149(9) Uani 1 1 d . . . . .
C4 C 0.4620(3) 0.5672(2) 0.0015(5) 0.0159(9) Uani 1 1 d . . . . .
C5 C 0.4174(3) 0.6383(2) -0.0181(5) 0.0158(9) Uani 1 1 d . . . . .
N1 N 0.5869(3) 0.5666(2) 0.3953(4) 0.0292(10) Uani 1 1 d . . . . .
N2 N 0.5686(3) 0.6068(2) 0.5231(4) 0.0290(10) Uani 1 1 d . . . . .
N3 N 0.4779(3) 0.63510(19) 0.5084(4) 0.0211(8) Uani 1 1 d . . . . .
N4 N 0.4340(3) 0.61291(18) 0.3719(4) 0.0172(8) Uani 1 1 d . . . . .
O1 O 0.4422(3) 0.66931(15) -0.1442(3) 0.0235(7) Uani 1 1 d . . . . .
O2 O 0.3574(2) 0.66159(15) 0.0842(3) 0.0236(7) Uani 1 1 d . . . . .
O3 O 0.250000 0.5327(2) 0.1911(6) 0.0362(12) Uani 1 2 d S T P . .
H3 H 0.189650 0.527629 0.125479 0.054 Uiso 0.5 1 d R U P . .
O4 O 0.250000 0.5355(2) 0.5394(7) 0.0386(13) Uani 1 2 d S T P . .
H4 H 0.250000 0.498048 0.487555 0.058 Uiso 1 2 d R U P . .
O5 O 0.3536(3) 0.750000 0.3684(4) 0.0128(8) Uani 1 2 d S T P . .
H5 H 0.414897 0.750000 0.303907 0.015 Uiso 1 2 d R U P . .
O6 O 0.5887(4) 0.750000 0.6611(6) 0.0347(12) Uani 1 2 d S T P . .
H6A H 0.612334 0.723030 0.750315 0.052 Uiso 0.5 1 d R U P A -1
H6B H 0.614524 0.730880 0.562725 0.052 Uiso 0.5 1 d R U P A -1
O7 O 0.250000 0.750000 0.8688(6) 0.0139(12) Uani 1 4 d S T P . .
O8 O 0.250000 0.82448(19) 0.5979(4) 0.0124(8) Uani 1 2 d S T P . .
H8 H 0.250000 0.860061 0.656586 0.015 Uiso 1 2 d R U P . .
O10 O 0.250000 0.3968(4) 0.2716(7) 0.0662(19) Uani 1 2 d S T P . .
H10 H 0.299600 0.391981 0.333075 0.099 Uiso 0.5 1 d R U P . .
O12 O 0.250000 0.4384(9) 0.930(2) 0.106(6) Uani 0.5 2 d S T P . .
H12A H 0.187470 0.448713 0.913031 0.158 Uiso 0.25 1 d R U P . .
H12B H 0.258330 0.445053 1.029160 0.158 Uiso 0.25 1 d R U P . .
Sm1 Sm 0.250000 0.64796(2) 0.31665(3) 0.01377(10) Uani 1 2 d S T P . .
Sm2 Sm 0.39613(2) 0.750000 0.65576(3) 0.01018(9) Uani 1 2 d S T P . .
C1 C 0.5030(3) 0.5725(2) 0.3028(5) 0.0163(9) Uani 1 1 d . . . . .
O9 O 0.7676(11) 0.7652(9) 0.4201(13) 0.055(6) Uani 0.25 1 d G U P B -1
C9 C 0.7829(6) 0.7514(9) 0.2794(13) 0.054(4) Uani 0.25 1 d G U P B -1
H9 H 0.851111 0.747770 0.246600 0.064 Uiso 0.5 1 calc R U P B -1
N6 N 0.7091(7) 0.7410(9) 0.1655(11) 0.047(3) Uani 0.25 1 d G U P B -1
C10 C 0.6006(6) 0.746(2) 0.2067(16) 0.040(4) Uani 0.25 1 d G U P B -1
H10A H 0.582750 0.792807 0.224822 0.060 Uiso 0.5 1 calc R U P B -1
H10B H 0.587542 0.719797 0.302512 0.060 Uiso 0.5 1 calc R U P B -1
H10C H 0.559946 0.727898 0.119952 0.060 Uiso 0.5 1 calc R U P B -1
C11 C 0.7353(13) 0.7248(13) 0.0002(12) 0.109(9) Uani 0.25 1 d G U P B -1
H11A H 0.673346 0.718769 -0.061060 0.164 Uiso 0.5 1 calc R U P B -1
H11B H 0.775039 0.683427 -0.002649 0.164 Uiso 0.5 1 calc R U P B -1
H11C H 0.774885 0.761587 -0.044957 0.164 Uiso 0.5 1 calc R U P B -1
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'
Sm Sm -0.1638 3.4418 '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
C4 C2 C3 123.2(4) 5_665 . ?
C4 C2 H2 118.4 5_665 . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C1 116.4(4) . . ?
C4 C3 C1 125.8(4) . . ?
C2 C4 C3 119.1(4) 5_665 . ?
C2 C4 C5 114.6(3) 5_665 . ?
C3 C4 C5 126.3(4) . . ?
O2 C5 O1 123.9(4) . . ?
O2 C5 C4 120.2(4) . . ?
O1 C5 C4 115.9(4) . . ?
C1 N1 N2 105.1(3) . . ?
N3 N2 N1 109.4(3) . . ?
N2 N3 N4 109.0(3) . . ?
N2 N3 Sm2 130.3(3) . . ?
N4 N3 Sm2 118.2(2) . . ?
C1 N4 N3 105.7(3) . . ?
C1 N4 Sm1 136.2(3) . . ?
N3 N4 Sm1 117.9(2) . . ?
C5 O1 Sm2 147.7(3) . 1_554 ?
C5 O2 Sm1 151.3(3) . . ?
Sm1 O3 H3 109.4 . . ?
Sm1 O4 H4 109.4 . . ?
Sm1 O5 Sm1 109.37(15) 2_565 . ?
Sm1 O5 Sm2 107.20(10) 2_565 . ?
Sm1 O5 Sm2 107.20(10) . . ?
Sm1 O5 H5 111.0 2_565 . ?
Sm1 O5 H5 111.0 . . ?
Sm2 O5 H5 111.0 . . ?
Sm2 O6 H6A 109.5 . . ?
Sm2 O6 H6B 109.5 . . ?
H6A O6 H6B 109.5 . . ?
Sm2 O7 Sm2 93.95(17) 2_565 . ?
Sm1 O8 Sm2 109.03(10) 2_565 2_565 ?
Sm1 O8 Sm2 109.03(10) 2_565 . ?
Sm2 O8 Sm2 102.14(13) 2_565 . ?
Sm1 O8 H8 112.1 2_565 . ?
Sm2 O8 H8 112.0 2_565 . ?
Sm2 O8 H8 112.0 . . ?
H10 O10 H10 102.2 . 8_655 ?
H12A O12 H12B 104.2 . . ?
H12A O12 H12A 146.4 . 8_655 ?
H12B O12 H12A 90.0 . 8_655 ?
H12A O12 H12B 90.0 . 8_655 ?
H12B O12 H12B 14.7 . 8_655 ?
H12A O12 H12B 104.2 8_655 8_655 ?
O2 Sm1 O2 71.15(15) 8_655 . ?
O2 Sm1 O8 139.49(9) 8_655 2_565 ?
O2 Sm1 O8 139.49(9) . 2_565 ?
O2 Sm1 O5 111.82(10) 8_655 . ?
O2 Sm1 O5 74.40(11) . . ?
O8 Sm1 O5 69.22(11) 2_565 . ?
O2 Sm1 O5 74.40(11) 8_655 2_565 ?
O2 Sm1 O5 111.82(10) . 2_565 ?
O8 Sm1 O5 69.22(11) 2_565 2_565 ?
O5 Sm1 O5 66.81(15) . 2_565 ?
O2 Sm1 O3 76.24(12) 8_655 . ?
O2 Sm1 O3 76.24(12) . . ?
O8 Sm1 O3 127.82(15) 2_565 . ?
O5 Sm1 O3 144.54(9) . . ?
O5 Sm1 O3 144.54(9) 2_565 . ?
O2 Sm1 N4 68.08(11) 8_655 8_655 ?
O2 Sm1 N4 136.59(11) . 8_655 ?
O8 Sm1 N4 83.32(8) 2_565 8_655 ?
O5 Sm1 N4 135.20(11) . 8_655 ?
O5 Sm1 N4 70.65(11) 2_565 8_655 ?
O3 Sm1 N4 80.24(8) . 8_655 ?
O2 Sm1 N4 136.59(11) 8_655 . ?
O2 Sm1 N4 68.08(11) . . ?
O8 Sm1 N4 83.32(8) 2_565 . ?
O5 Sm1 N4 70.65(11) . . ?
O5 Sm1 N4 135.20(11) 2_565 . ?
O3 Sm1 N4 80.24(8) . . ?
N4 Sm1 N4 141.91(16) 8_655 . ?
O2 Sm1 O4 127.17(10) 8_655 . ?
O2 Sm1 O4 127.17(10) . . ?
O8 Sm1 O4 62.85(14) 2_565 . ?
O5 Sm1 O4 120.69(11) . . ?
O5 Sm1 O4 120.69(11) 2_565 . ?
O3 Sm1 O4 64.98(15) . . ?
N4 Sm1 O4 71.07(8) 8_655 . ?
N4 Sm1 O4 71.07(8) . . ?
O2 Sm1 Sm2 143.17(7) 8_655 . ?
O2 Sm1 Sm2 103.89(8) . . ?
O8 Sm1 Sm2 35.82(5) 2_565 . ?
O5 Sm1 Sm2 36.47(8) . . ?
O5 Sm1 Sm2 74.10(8) 2_565 . ?
O3 Sm1 Sm2 139.46(8) . . ?
N4 Sm1 Sm2 117.54(7) 8_655 . ?
N4 Sm1 Sm2 63.37(7) . . ?
O4 Sm1 Sm2 85.75(9) . . ?
O2 Sm1 Sm2 103.89(8) 8_655 2_565 ?
O2 Sm1 Sm2 143.17(7) . 2_565 ?
O8 Sm1 Sm2 35.82(5) 2_565 2_565 ?
O5 Sm1 Sm2 74.10(8) . 2_565 ?
O5 Sm1 Sm2 36.47(8) 2_565 2_565 ?
O3 Sm1 Sm2 139.46(8) . 2_565 ?
N4 Sm1 Sm2 63.37(7) 8_655 2_565 ?
N4 Sm1 Sm2 117.54(7) . 2_565 ?
O4 Sm1 Sm2 85.75(9) . 2_565 ?
Sm2 Sm1 Sm2 57.581(9) . 2_565 ?
O2 Sm1 Sm1 83.62(7) 8_655 2_565 ?
O2 Sm1 Sm1 83.62(7) . 2_565 ?
O8 Sm1 Sm1 77.03(9) 2_565 2_565 ?
O5 Sm1 Sm1 35.31(7) . 2_565 ?
O5 Sm1 Sm1 35.31(7) 2_565 2_565 ?
O3 Sm1 Sm1 155.15(12) . 2_565 ?
N4 Sm1 Sm1 105.72(8) 8_655 2_565 ?
N4 Sm1 Sm1 105.72(8) . 2_565 ?
O4 Sm1 Sm1 139.88(10) . 2_565 ?
Sm2 Sm1 Sm1 59.595(5) . 2_565 ?
Sm2 Sm1 Sm1 59.595(5) 2_565 2_565 ?
O1 Sm2 O1 83.48(15) 7_576 1_556 ?
O1 Sm2 O8 137.05(11) 7_576 2_565 ?
O1 Sm2 O8 86.42(12) 1_556 2_565 ?
O1 Sm2 O8 86.42(12) 7_576 . ?
O1 Sm2 O8 137.05(11) 1_556 . ?
O8 Sm2 O8 73.26(14) 2_565 . ?
O1 Sm2 O5 137.82(7) 7_576 . ?
O1 Sm2 O5 137.82(7) 1_556 . ?
O8 Sm2 O5 68.45(11) 2_565 . ?
O8 Sm2 O5 68.45(11) . . ?
O1 Sm2 O6 74.64(12) 7_576 . ?
O1 Sm2 O6 74.64(12) 1_556 . ?
O8 Sm2 O6 141.38(8) 2_565 . ?
O8 Sm2 O6 141.38(8) . . ?
O5 Sm2 O6 104.04(15) . . ?
O1 Sm2 O7 72.86(10) 7_576 . ?
O1 Sm2 O7 72.86(10) 1_556 . ?
O8 Sm2 O7 64.27(10) 2_565 . ?
O8 Sm2 O7 64.27(10) . . ?
O5 Sm2 O7 120.01(13) . . ?
O6 Sm2 O7 135.95(14) . . ?
O1 Sm2 N3 138.90(11) 7_576 . ?
O1 Sm2 N3 70.99(10) 1_556 . ?
O8 Sm2 N3 74.19(10) 2_565 . ?
O8 Sm2 N3 134.02(11) . . ?
O5 Sm2 N3 69.84(8) . . ?
O6 Sm2 N3 67.94(9) . . ?
O7 Sm2 N3 125.61(8) . . ?
O1 Sm2 N3 70.99(10) 7_576 7_575 ?
O1 Sm2 N3 138.90(11) 1_556 7_575 ?
O8 Sm2 N3 134.02(11) 2_565 7_575 ?
O8 Sm2 N3 74.19(10) . 7_575 ?
O5 Sm2 N3 69.84(9) . 7_575 ?
O6 Sm2 N3 67.94(10) . 7_575 ?
O7 Sm2 N3 125.61(8) . 7_575 ?
N3 Sm2 N3 108.32(16) . 7_575 ?
O1 Sm2 Sm2 104.62(8) 7_576 2_565 ?
O1 Sm2 Sm2 104.62(8) 1_556 2_565 ?
O8 Sm2 Sm2 38.93(7) 2_565 2_565 ?
O8 Sm2 Sm2 38.93(7) . 2_565 ?
O5 Sm2 Sm2 76.98(9) . 2_565 ?
O6 Sm2 Sm2 178.97(11) . 2_565 ?
O7 Sm2 Sm2 43.03(8) . 2_565 ?
N3 Sm2 Sm2 112.56(8) . 2_565 ?
N3 Sm2 Sm2 112.56(8) 7_575 2_565 ?
O1 Sm2 Sm1 106.68(8) 7_576 2_565 ?
O1 Sm2 Sm1 163.92(8) 1_556 2_565 ?
O8 Sm2 Sm1 77.66(8) 2_565 2_565 ?
O8 Sm2 Sm1 35.15(8) . 2_565 ?
O5 Sm2 Sm1 36.33(5) . 2_565 ?
O6 Sm2 Sm1 119.63(9) . 2_565 ?
O7 Sm2 Sm1 97.82(7) . 2_565 ?
N3 Sm2 Sm1 106.17(7) . 2_565 ?
N3 Sm2 Sm1 57.18(7) 7_575 2_565 ?
Sm2 Sm2 Sm1 61.209(5) 2_565 2_565 ?
O1 Sm2 Sm1 163.92(8) 7_576 . ?
O1 Sm2 Sm1 106.68(8) 1_556 . ?
O8 Sm2 Sm1 35.15(8) 2_565 . ?
O8 Sm2 Sm1 77.66(8) . . ?
O5 Sm2 Sm1 36.33(5) . . ?
O6 Sm2 Sm1 119.63(9) . . ?
O7 Sm2 Sm1 97.82(7) . . ?
N3 Sm2 Sm1 57.18(7) . . ?
N3 Sm2 Sm1 106.17(7) 7_575 . ?
Sm2 Sm2 Sm1 61.210(5) 2_565 . ?
Sm1 Sm2 Sm1 60.808(10) 2_565 . ?
N4 C1 N1 110.7(4) . . ?
N4 C1 C3 128.0(4) . . ?
N1 C1 C3 121.4(4) . . ?
O9 C9 N6 126.0 . . ?
O9 C9 H9 117.0 . . ?
N6 C9 H9 117.0 . . ?
C9 N6 C11 121.8 . . ?
C9 N6 C10 120.5 . . ?
C11 N6 C10 117.7 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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
C2 C4 1.383(6) 5_665 ?
C2 C3 1.396(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(5) . ?
C3 C1 1.480(5) . ?
C4 C5 1.515(6) . ?
C5 O2 1.240(5) . ?
C5 O1 1.253(5) . ?
N1 C1 1.338(5) . ?
N1 N2 1.343(5) . ?
N2 N3 1.306(5) . ?
N3 N4 1.342(5) . ?
N3 Sm2 2.770(3) . ?
N4 C1 1.326(5) . ?
N4 Sm1 2.528(4) . ?
O1 Sm2 2.369(3) 1_554 ?
O2 Sm1 2.398(3) . ?
O3 Sm1 2.483(5) . ?
O3 H3 0.9601 . ?
O4 Sm1 2.873(5) . ?
O4 H4 0.8502 . ?
O5 Sm1 2.444(2) 2_565 ?
O5 Sm1 2.444(2) . ?
O5 Sm2 2.452(4) . ?
O5 H5 0.9600 . ?
O6 Sm2 2.502(5) . ?
O6 H6A 0.9600 . ?
O6 H6B 0.9600 . ?
O7 Sm2 2.596(4) 2_565 ?
O7 Sm2 2.596(4) . ?
O8 Sm1 2.400(4) 2_565 ?
O8 Sm2 2.440(2) 2_565 ?
O8 Sm2 2.440(2) . ?
O8 H8 0.8495 . ?
O10 H10 0.8276 . ?
O10 H10 0.8276 8_655 ?
O12 H12A 0.8483 . ?
O12 H12B 0.8447 . ?
O12 H12A 0.8483 8_655 ?
O12 H12B 0.8447 8_655 ?
Sm1 Sm2 3.9408(4) . ?
Sm1 Sm2 3.9408(4) 2_565 ?
Sm1 Sm1 3.9888(6) 2_565 ?
Sm2 Sm2 3.7958(6) 2_565 ?
O9 C9 1.2164 . ?
C9 N6 1.3625 . ?
C9 H9 0.9300 . ?
N6 C11 1.4503 . ?
N6 C10 1.4533 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
C4 C2 C3 C4 0.6(7) 5_665 . . . ?
C4 C2 C3 C1 -175.2(4) 5_665 . . . ?
C2 C3 C4 C2 -0.6(7) . . . 5_665 ?
C1 C3 C4 C2 174.8(4) . . . 5_665 ?
C2 C3 C4 C5 178.7(4) . . . . ?
C1 C3 C4 C5 -6.0(7) . . . . ?
C2 C4 C5 O2 139.5(4) 5_665 . . . ?
C3 C4 C5 O2 -39.8(7) . . . . ?
C2 C4 C5 O1 -38.0(6) 5_665 . . . ?
C3 C4 C5 O1 142.7(4) . . . . ?
C1 N1 N2 N3 0.4(5) . . . . ?
N1 N2 N3 N4 1.2(5) . . . . ?
N1 N2 N3 Sm2 -160.4(3) . . . . ?
N2 N3 N4 C1 -2.3(5) . . . . ?
Sm2 N3 N4 C1 161.8(3) . . . . ?
N2 N3 N4 Sm1 174.1(3) . . . . ?
Sm2 N3 N4 Sm1 -21.7(4) . . . . ?
O2 C5 O1 Sm2 -28.0(8) . . . 1_554 ?
C4 C5 O1 Sm2 149.5(4) . . . 1_554 ?
O1 C5 O2 Sm1 167.0(4) . . . . ?
C4 C5 O2 Sm1 -10.4(9) . . . . ?
N3 N4 C1 N1 2.6(5) . . . . ?
Sm1 N4 C1 N1 -172.8(3) . . . . ?
N3 N4 C1 C3 -176.6(4) . . . . ?
Sm1 N4 C1 C3 8.0(7) . . . . ?
N2 N1 C1 N4 -1.9(5) . . . . ?
N2 N1 C1 C3 177.4(4) . . . . ?
C2 C3 C1 N4 -139.1(5) . . . . ?
C4 C3 C1 N4 45.5(7) . . . . ?
C2 C3 C1 N1 41.8(6) . . . . ?
C4 C3 C1 N1 -133.6(5) . . . . ?
O9 C9 N6 C11 180.0 . . . . ?
O9 C9 N6 C10 0.0 . . . . ?
