#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:30:19 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058079.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_7058079
loop_
_publ_author_name
'Kumar, Manesh'
'Sheikh, Haq Nawaz'
'Fraconetti, Antonio'
'Zaręba, Jan K.'
'Sahoo, Subash Chandra'
'Frontera, Antonio'
_publ_section_title
;
 2,5-Furandicarboxylic acid as a linker for lanthanide coordination
 polymers: the role of heteroaromatic π--π stacking and hydrogen bonding
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2179
_journal_paper_doi               10.1039/C8NJ05701J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C18 H14 Nd2 O19, 1.5(H2 O), C3 H7 N O'
_chemical_formula_sum            'C21 H24 N Nd2 O21.5'
_chemical_formula_weight         922.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-13
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2018-12-14 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.213(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3164(2)
_cell_length_b                   21.2432(5)
_cell_length_c                   15.6712(3)
_cell_measurement_reflns_used    32916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0320
_cell_measurement_theta_min      3.2310
_cell_volume                     3425.12(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -10.00   0.50   10.00    --   -9.95 125.00 120.00   96
  2  ω    -58.00 -33.00   0.50   10.00    --   -9.95 125.00-120.00   50
  3  ω    -58.00  -8.00   0.50   10.00    --   -9.95 125.00 -60.00  100
  4  ω     10.00  59.00   0.50   10.00    --   10.22-125.00  90.00   98
  5  ω    -21.00  18.00   0.50   10.00    --   10.22 -38.00   0.00   78
  6  ω     -6.00  33.00   0.50   10.00    --   10.22 -99.00-120.00   78
  7  ω      9.00  68.00   0.50   10.00    --   10.22  38.00   0.00  118
  8  ω     10.00  59.00   0.50   10.00    --   10.22-125.00 -60.00   98
  9  ω    -53.00  20.00   0.50   10.00    --   10.22 -38.00 120.00  146
 10  ω    -41.00 -16.00   0.50   10.00    --   10.22 131.00 145.13   50
 11  ω    -31.00  -6.00   0.50   10.00    --   10.22 127.00 -59.77   50
 12  ω     -4.00  48.00   0.50   10.00    --   10.22  57.00 150.00  104
 13  ω    -37.00  -2.00   0.50   10.00    --   10.22 124.00 173.96   70
 14  ω    -60.00  74.00   0.50   10.00    --   10.22   0.00 -30.00  268
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43853
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_min         3.158
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.178
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0356
_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)+(0.0201P)²+15.4649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6683
_reflns_number_total             7401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj05701j2.cif
_cod_data_source_block           sub-kas-f9
_cod_depositor_comments
'Adding full bibliography for 7058075--7058079.cif.'
_cod_original_formula_sum        'C21 H24 N Nd2 O21.50'
_cod_database_code               7058079
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O22-H22A \\sim O22-H22B
 with sigma of 0.02
3. Others
 Fixed Sof: O22(0.5) H22A(0.5) H22B(0.5)
4.a Riding coordinates:
 O22(H22A,H22B)
4.b Free rotating group:
 O21(H21D,H21E)
4.c Rotating group:
 O19(H19A,H19B), O16(H16A,H16B), O18(H18A,H18B), O17(H17A,H17B)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C9(H9), C3(H3), C15(H15), C16(H16), C19(H19)
4.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Nd1 Nd 0.47829(2) 0.46534(2) 0.62940(2) 0.02604(7) Uani 1 1 d . .
Nd2 Nd 0.95677(2) 0.49246(2) 0.87145(2) 0.02396(7) Uani 1 1 d . .
O6 O 0.3806(3) 0.53208(17) 0.5178(2) 0.0330(8) Uani 1 1 d . .
O11 O 0.9395(3) 0.43362(16) 1.0041(2) 0.0300(7) Uani 1 1 d . .
O5 O 0.2105(3) 0.44969(18) 1.0577(2) 0.0354(8) Uani 1 1 d . .
O12 O 0.9877(4) 0.38997(18) 1.1298(2) 0.0416(9) Uani 1 1 d . .
O14 O 0.8797(4) 0.11051(17) 1.0186(2) 0.0393(9) Uani 1 1 d . .
O4 O 0.1768(3) 0.46000(19) 0.9152(2) 0.0381(9) Uani 1 1 d . .
O8 O 0.1533(3) 0.54780(17) 0.5928(2) 0.0306(7) Uani 1 1 d . .
O7 O 0.3061(4) 0.58476(19) 0.4040(2) 0.0416(9) Uani 1 1 d . .
O15 O 0.9632(4) 0.15565(17) 1.1371(2) 0.0380(8) Uani 1 1 d . .
O10 O -0.1168(3) 0.53911(19) 0.7192(2) 0.0391(9) Uani 1 1 d . .
O2 O 0.7582(3) 0.43647(18) 0.8419(2) 0.0363(8) Uani 1 1 d . .
O13 O 0.9372(4) 0.27229(17) 1.0668(2) 0.0379(8) Uani 1 1 d . .
O9 O 0.0888(3) 0.51519(19) 0.7462(2) 0.0371(8) Uani 1 1 d . .
O19 O 0.9976(4) 0.3903(2) 0.8034(3) 0.0511(11) Uani 1 1 d . .
H19A H 1.079304 0.397838 0.796324 0.077 Uiso 1 1 d GR .
H19B H 0.977675 0.360249 0.762441 0.077 Uiso 1 1 d GR .
O3 O 0.4319(3) 0.43985(17) 0.89581(19) 0.0296(7) Uani 1 1 d . .
O16 O 0.6420(4) 0.55204(19) 0.6347(2) 0.0407(9) Uani 1 1 d . .
H16A H 0.717105 0.538814 0.656889 0.061 Uiso 1 1 d GR .
H16B H 0.616645 0.583074 0.665798 0.061 Uiso 1 1 d GR .
O18 O 0.2724(4) 0.4345(2) 0.6862(3) 0.0532(11) Uani 1 1 d . .
H18A H 0.241326 0.400765 0.659983 0.080 Uiso 1 1 d GR .
H18B H 0.215339 0.464583 0.678347 0.080 Uiso 1 1 d GR .
C13 C 0.9501(4) 0.3859(2) 1.0530(3) 0.0289(10) Uani 1 1 d . .
O1 O 0.5750(4) 0.4442(3) 0.7626(2) 0.0571(13) Uani 1 1 d . .
C7 C 0.2906(5) 0.5622(2) 0.4761(3) 0.0298(10) Uani 1 1 d . .
C6 C 0.2460(5) 0.4488(2) 0.9826(3) 0.0313(11) Uani 1 1 d . .
C1 C 0.6379(4) 0.4376(2) 0.8311(3) 0.0252(9) Uani 1 1 d . .
C18 C 0.9123(5) 0.1589(2) 1.0621(3) 0.0338(11) Uani 1 1 d . .
C12 C -0.0030(5) 0.5361(2) 0.6969(3) 0.0303(10) Uani 1 1 d . .
O21 O 0.1710(6) 0.6764(3) 0.3035(4) 0.0817(17) Uani 1 1 d . .
H21D H 0.227583 0.703896 0.293170 0.123 Uiso 1 1 d G .
H21E H 0.208789 0.642646 0.320572 0.123 Uiso 1 1 d G .
C11 C 0.0252(4) 0.5568(2) 0.6104(3) 0.0252(9) Uani 1 1 d . .
O17 O 0.3990(5) 0.5549(3) 0.7135(3) 0.0795(17) Uani 1 1 d . .
H17A H 0.473204 0.563380 0.742015 0.119 Uiso 1 1 d GR .
H17B H 0.345616 0.551902 0.761443 0.119 Uiso 1 1 d GR .
C8 C 0.1633(5) 0.5688(2) 0.5110(3) 0.0279(10) Uani 1 1 d . .
C14 C 0.9115(5) 0.3239(2) 1.0152(3) 0.0337(11) Uani 1 1 d . .
O20 O 0.2333(5) 0.3315(3) 0.7880(4) 0.0816(17) Uani 1 1 d . .
C2 C 0.5619(4) 0.4289(3) 0.9071(3) 0.0323(11) Uani 1 1 d . .
C4 C 0.4826(5) 0.4194(3) 1.0346(3) 0.0429(14) Uani 1 1 d . .
H4 H 0.475949 0.412722 1.092805 0.051 Uiso 1 1 calc R .
C17 C 0.8917(5) 0.2205(2) 1.0214(3) 0.0371(12) Uani 1 1 d . .
C10 C -0.0410(5) 0.5818(3) 0.5419(3) 0.0373(12) Uani 1 1 d . .
H10 H -0.128840 0.592100 0.537260 0.045 Uiso 1 1 calc R .
C9 C 0.0471(5) 0.5897(3) 0.4781(3) 0.0391(13) Uani 1 1 d . .
H9 H 0.028469 0.606298 0.423642 0.047 Uiso 1 1 calc R .
C3 C 0.5962(5) 0.4166(3) 0.9896(3) 0.0416(13) Uani 1 1 d . .
H3 H 0.679692 0.407763 1.013026 0.050 Uiso 1 1 calc R .
C5 C 0.3850(5) 0.4340(3) 0.9749(3) 0.0323(11) Uani 1 1 d . .
C15 C 0.8504(6) 0.3051(3) 0.9408(4) 0.0463(14) Uani 1 1 d . .
H15 H 0.821440 0.330745 0.895221 0.056 Uiso 1 1 calc R .
C16 C 0.8386(6) 0.2391(3) 0.9450(4) 0.0485(15) Uani 1 1 d . .
H16 H 0.800758 0.213171 0.902410 0.058 Uiso 1 1 calc R .
N1 N 0.3415(9) 0.2781(4) 0.8985(6) 0.104(3) Uani 1 1 d . .
C19 C 0.3335(9) 0.3111(4) 0.8254(6) 0.076(2) Uani 1 1 d . .
H19 H 0.410981 0.319311 0.800762 0.091 Uiso 1 1 calc R .
O22 O 0.3801(10) 0.7571(7) 0.2666(6) 0.090(4) Uani 0.5 1 d D P
H22A H 0.457537 0.753844 0.252009 0.135 Uiso 0.5 1 d DR P
H22B H 0.378657 0.781704 0.309349 0.135 Uiso 0.5 1 d DR P
C21 C 0.2268(16) 0.2664(8) 0.9428(11) 0.208(9) Uani 1 1 d . .
H21A H 0.160066 0.295735 0.923653 0.311 Uiso 1 1 calc GR .
H21B H 0.246719 0.271454 1.003258 0.311 Uiso 1 1 calc GR .
H21C H 0.196890 0.224255 0.931254 0.311 Uiso 1 1 calc GR .
C20 C 0.4651(13) 0.2549(6) 0.9342(10) 0.153(6) Uani 1 1 d . .
H20A H 0.467188 0.209886 0.929378 0.229 Uiso 1 1 calc GR .
H20B H 0.477046 0.266684 0.993394 0.229 Uiso 1 1 calc GR .
H20C H 0.533531 0.272782 0.903586 0.229 Uiso 1 1 calc GR .
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'
Nd Nd -0.1943 3.0179 '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'
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
O6 Nd1 O6 66.98(12) . 3_666
O6 Nd1 O14 75.59(12) . 4_565
O6 Nd1 O7 114.83(11) . 3_666
O6 Nd1 O15 126.59(12) . 4_565
O6 Nd1 O16 80.57(12) . .
O6 Nd1 O18 95.33(13) . .
O6 Nd1 C7 91.24(12) . 3_666
O6 Nd1 C7 24.52(11) 3_666 3_666
O6 Nd1 C18 101.33(13) . 4_565
O6 Nd1 C18 80.90(12) 3_666 4_565
O6 Nd1 O17 78.36(16) . .
O14 Nd1 O6 69.87(11) 4_565 3_666
O14 Nd1 O7 84.61(13) 4_565 3_666
O14 Nd1 O15 51.24(11) 4_565 4_565
O14 Nd1 C7 78.28(13) 4_565 3_666
O14 Nd1 C18 25.76(12) 4_565 4_565
O7 Nd1 O6 47.94(10) 3_666 3_666
O7 Nd1 O15 69.57(12) 3_666 4_565
O7 Nd1 C7 23.59(12) 3_666 3_666
O7 Nd1 C18 74.42(14) 3_666 4_565
O15 Nd1 O6 95.42(11) 4_565 3_666
O15 Nd1 C7 83.49(12) 4_565 3_666
O15 Nd1 C18 25.55(12) 4_565 4_565
O16 Nd1 O6 67.90(11) . 3_666
O16 Nd1 O14 136.91(12) . 4_565
O16 Nd1 O7 73.56(13) . 3_666
O16 Nd1 O15 141.00(13) . 4_565
O16 Nd1 C7 66.82(13) . 3_666
O16 Nd1 C18 145.34(14) . 4_565
O18 Nd1 O6 144.67(13) . 3_666
O18 Nd1 O14 76.30(14) . 4_565
O18 Nd1 O7 138.91(13) . 3_666
O18 Nd1 O15 70.09(13) . 4_565
O18 Nd1 O16 141.95(14) . .
O18 Nd1 C7 151.19(15) . 3_666
O18 Nd1 C18 72.69(15) . 4_565
O18 Nd1 O17 71.64(18) . .
O1 Nd1 O6 154.98(16) . .
O1 Nd1 O6 122.23(12) . 3_666
O1 Nd1 O14 128.84(16) . 4_565
O1 Nd1 O7 77.16(13) . 3_666
O1 Nd1 O15 77.60(16) . 4_565
O1 Nd1 O16 82.34(15) . .
O1 Nd1 O18 87.00(15) . .
O1 Nd1 C7 98.66(13) . 3_666
O1 Nd1 C18 103.13(17) . 4_565
O1 Nd1 O17 78.78(18) . .
C18 Nd1 C7 78.52(14) 4_565 3_666
O17 Nd1 O6 128.97(17) . 3_666
O17 Nd1 O14 136.10(14) . 4_565
O17 Nd1 O7 138.82(15) . 3_666
O17 Nd1 O15 135.60(17) . 4_565
O17 Nd1 O16 70.48(17) . .
O17 Nd1 C7 137.15(17) . 3_666
O17 Nd1 C18 144.12(17) . 4_565
O11 Nd2 Nd2 35.26(7) 3_767 3_767
O11 Nd2 Nd2 39.04(8) . 3_767
O11 Nd2 O11 74.29(12) . 3_767
O11 Nd2 O5 76.91(11) . 3_667
O11 Nd2 O12 122.35(11) . 3_767
O11 Nd2 O10 157.81(11) . 1_655
O11 Nd2 O9 147.04(11) . 1_655
O11 Nd2 O19 86.77(13) . .
O11 Nd2 C13 25.32(11) 3_767 3_767
O11 Nd2 C13 98.49(12) . 3_767
O11 Nd2 C12 114.70(12) 3_767 1_655
O11 Nd2 C12 167.11(13) . 1_655
O5 Nd2 Nd2 67.84(8) 3_667 3_767
O5 Nd2 O11 68.35(11) 3_667 3_767
O5 Nd2 O12 71.31(13) 3_667 3_767
O5 Nd2 O10 93.20(11) 3_667 1_655
O5 Nd2 O9 134.16(12) 3_667 1_655
O5 Nd2 O19 141.76(13) 3_667 .
O5 Nd2 C13 66.49(13) 3_667 3_767
O5 Nd2 C12 114.52(13) 3_667 1_655
O12 Nd2 Nd2 84.14(8) 3_767 3_767
O12 Nd2 O11 49.72(10) 3_767 3_767
O12 Nd2 O10 71.18(12) 3_767 1_655
O12 Nd2 C13 24.46(11) 3_767 3_767
O12 Nd2 C12 68.91(12) 3_767 1_655
O4 Nd2 Nd2 67.04(8) 1_655 3_767
O4 Nd2 O11 74.85(11) 1_655 .
O4 Nd2 O11 69.10(11) 1_655 3_767
O4 Nd2 O5 133.70(12) 1_655 3_667
O4 Nd2 O12 94.26(13) 1_655 3_767
O4 Nd2 O10 124.28(11) 1_655 1_655
O4 Nd2 O9 74.09(11) 1_655 1_655
O4 Nd2 O19 71.70(13) 1_655 .
O4 Nd2 C13 82.31(13) 1_655 3_767
O4 Nd2 C12 99.18(13) 1_655 1_655
O10 Nd2 Nd2 152.96(9) 1_655 3_767
O10 Nd2 O11 120.85(11) 1_655 3_767
O10 Nd2 C13 95.53(13) 1_655 3_767
O10 Nd2 C12 25.12(12) 1_655 1_655
O2 Nd2 Nd2 110.72(8) . 3_767
O2 Nd2 O11 136.77(11) . 3_767
O2 Nd2 O11 78.17(12) . .
O2 Nd2 O5 73.42(12) . 3_667
O2 Nd2 O12 132.36(13) . 3_767
O2 Nd2 O4 133.37(13) . 1_655
O2 Nd2 O10 79.97(12) . 1_655
O2 Nd2 O9 116.79(12) . 1_655
O2 Nd2 O19 69.46(13) . .
O2 Nd2 C13 139.36(13) . 3_767
O2 Nd2 C12 98.85(13) . 1_655
O9 Nd2 Nd2 131.63(8) 1_655 3_767
O9 Nd2 O11 104.27(11) 1_655 3_767
O9 Nd2 O12 70.93(12) 1_655 3_767
O9 Nd2 O10 50.21(10) 1_655 1_655
O9 Nd2 C13 88.06(13) 1_655 3_767
O9 Nd2 C12 25.09(12) 1_655 1_655
O19 Nd2 Nd2 117.70(11) . 3_767
O19 Nd2 O11 139.65(12) . 3_767
O19 Nd2 O12 143.93(13) . 3_767
O19 Nd2 O10 89.20(14) . 1_655
O19 Nd2 O9 73.26(14) . 1_655
O19 Nd2 C13 151.18(13) . 3_767
O19 Nd2 C12 80.48(14) . 1_655
C13 Nd2 Nd2 59.81(9) 3_767 3_767
C12 Nd2 Nd2 149.08(10) 1_655 3_767
C12 Nd2 C13 91.89(13) 1_655 3_767
Nd1 O6 Nd1 113.02(12) . 3_666
C7 O6 Nd1 88.3(3) . 3_666
C7 O6 Nd1 157.0(3) . .
Nd2 O11 Nd2 105.71(12) . 3_767
C13 O11 Nd2 155.9(3) . .
C13 O11 Nd2 90.9(3) . 3_767
C6 O5 Nd2 134.0(3) . 3_667
C13 O12 Nd2 96.6(3) . 3_767
C18 O14 Nd1 94.0(3) . 4_666
C6 O4 Nd2 139.1(3) . 1_455
C8 O8 C11 106.3(3) . .
C7 O7 Nd1 101.3(3) . 3_666
C18 O15 Nd1 92.0(3) . 4_666
C12 O10 Nd2 91.2(3) . 1_455
C1 O2 Nd2 148.6(3) . .
C17 O13 C14 106.9(4) . .
C12 O9 Nd2 96.9(3) . 1_455
Nd2 O19 H19A 95.2 . .
Nd2 O19 H19B 151.3 . .
H19A O19 H19B 102.0 . .
C2 O3 C5 106.1(4) . .
Nd1 O16 H16A 110.8 . .
Nd1 O16 H16B 110.3 . .
H16A O16 H16B 108.3 . .
Nd1 O18 H18A 110.3 . .
Nd1 O18 H18B 110.3 . .
H18A O18 H18B 108.4 . .
O11 C13 Nd2 63.7(3) . 3_767
O11 C13 C14 117.2(4) . .
O12 C13 Nd2 58.9(3) . 3_767
O12 C13 O11 122.4(5) . .
O12 C13 C14 120.4(4) . .
C14 C13 Nd2 176.7(3) . 3_767
C1 O1 Nd1 172.4(4) . .
O6 C7 Nd1 67.2(2) . 3_666
O6 C7 C8 119.8(4) . .
O7 C7 Nd1 55.1(2) . 3_666
O7 C7 O6 121.6(4) . .
O7 C7 C8 118.6(4) . .
C8 C7 Nd1 167.4(3) . 3_666
O5 C6 C5 115.4(4) . .
O4 C6 O5 126.8(4) . .
O4 C6 C5 117.8(4) . .
O2 C1 C2 118.1(4) . .
O1 C1 O2 125.7(4) . .
O1 C1 C2 116.2(4) . .
O14 C18 Nd1 60.2(3) . 4_666
O14 C18 C17 117.9(5) . .
O15 C18 Nd1 62.5(3) . 4_666
O15 C18 O14 122.4(5) . .
O15 C18 C17 119.7(5) . .
C17 C18 Nd1 173.1(4) . 4_666
O10 C12 Nd2 63.7(3) . 1_455
O10 C12 O9 121.7(4) . .
O10 C12 C11 119.6(4) . .
O9 C12 Nd2 58.0(2) . 1_455
O9 C12 C11 118.7(4) . .
C11 C12 Nd2 176.6(3) . 1_455
H21D O21 H21E 109.5 . .
O8 C11 C12 113.4(4) . .
C10 C11 O8 109.4(4) . .
C10 C11 C12 137.1(5) . .
Nd1 O17 H17A 96.8 . .
Nd1 O17 H17B 126.2 . .
H17A O17 H17B 98.2 . .
O8 C8 C7 116.8(4) . .
C9 C8 O8 109.9(4) . .
C9 C8 C7 133.3(4) . .
O13 C14 C13 115.9(4) . .
C15 C14 O13 109.3(5) . .
C15 C14 C13 134.8(5) . .
O3 C2 C1 116.6(4) . .
C3 C2 O3 110.3(4) . .
C3 C2 C1 132.9(4) . .
C3 C4 H4 127.3 . .
C5 C4 H4 127.3 . .
C5 C4 C3 105.4(5) . .
O13 C17 C18 117.2(4) . .
C16 C17 O13 109.1(5) . .
C16 C17 C18 133.6(5) . .
C11 C10 H10 126.3 . .
C11 C10 C9 107.4(4) . .
C9 C10 H10 126.3 . .
C8 C9 C10 106.9(4) . .
C8 C9 H9 126.5 . .
C10 C9 H9 126.5 . .
C2 C3 C4 107.7(5) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
O3 C5 C6 117.6(4) . .
C4 C5 O3 110.6(4) . .
C4 C5 C6 131.6(5) . .
C14 C15 H15 126.5 . .
C14 C15 C16 106.9(5) . .
C16 C15 H15 126.5 . .
C17 C16 C15 107.8(5) . .
C17 C16 H16 126.1 . .
C15 C16 H16 126.1 . .
C19 N1 C21 120.2(10) . .
C19 N1 C20 120.5(10) . .
C21 N1 C20 119.3(11) . .
O20 C19 N1 126.1(9) . .
O20 C19 H19 116.9 . .
N1 C19 H19 116.9 . .
H22A O22 H22B 109.5 . .
N1 C21 H21A 109.5 . .
N1 C21 H21B 109.5 . .
N1 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O6 2.413(3) .
Nd1 O6 2.818(3) 3_666
Nd1 O14 2.528(4) 4_565
Nd1 O7 2.555(3) 3_666
Nd1 O15 2.578(4) 4_565
Nd1 O16 2.496(4) .
Nd1 O18 2.452(4) .
Nd1 O1 2.291(3) .
Nd1 C7 3.056(5) 3_666
Nd1 C18 2.905(5) 4_565
Nd1 O17 2.487(5) .
Nd2 Nd2 4.0746(5) 3_767
Nd2 O11 2.666(3) 3_767
Nd2 O11 2.443(3) .
Nd2 O5 2.449(3) 3_667
Nd2 O12 2.563(4) 3_767
Nd2 O4 2.423(3) 1_655
Nd2 O10 2.643(3) 1_655
Nd2 O2 2.385(3) .
Nd2 O9 2.517(3) 1_655
Nd2 O19 2.468(4) .
Nd2 C13 2.972(5) 3_767
Nd2 C12 2.947(5) 1_655
O6 C7 1.269(6) .
O11 C13 1.271(6) .
O5 C6 1.258(6) .
O12 C13 1.239(6) .
O14 C18 1.266(6) .
O4 C6 1.253(6) .
O8 C11 1.383(5) .
O8 C8 1.368(5) .
O7 C7 1.247(6) .
O15 C18 1.254(6) .
O10 C12 1.251(6) .
O2 C1 1.240(5) .
O13 C14 1.377(6) .
O13 C17 1.374(6) .
O9 C12 1.259(6) .
O19 H19A 0.8723 .
O19 H19B 0.9180 .
O3 C2 1.361(5) .
O3 C5 1.369(6) .
O16 H16A 0.8726 .
O16 H16B 0.8716 .
O18 H18A 0.8743 .
O18 H18B 0.8715 .
C13 C14 1.487(7) .
O1 C1 1.221(5) .
C7 C8 1.466(7) .
C6 C5 1.482(6) .
C1 C2 1.484(6) .
C18 C17 1.463(7) .
C12 C11 1.473(6) .
O21 H21D 0.8496 .
O21 H21E 0.8505 .
C11 C10 1.339(6) .
O17 H17A 0.8762 .
O17 H17B 0.9660 .
C8 C9 1.346(7) .
C14 C15 1.344(8) .
O20 C19 1.230(9) .
C2 C3 1.341(7) .
C4 H4 0.9300 .
C4 C3 1.413(7) .
C4 C5 1.359(7) .
C17 C16 1.339(8) .
C10 H10 0.9300 .
C10 C9 1.410(7) .
C9 H9 0.9300 .
C3 H3 0.9300 .
C15 H15 0.9300 .
C15 C16 1.408(8) .
C16 H16 0.9300 .
N1 C19 1.340(11) .
N1 C21 1.437(14) .
N1 C20 1.441(13) .
C19 H19 0.9300 .
O22 H22A 0.8505 .
O22 H22B 0.8499 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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
_geom_hbond_publ_flag
O19 H19A O20 0.87 2.13 2.760(6) 128.1 1_655 yes
O19 H19B O21 0.92 1.95 2.723(7) 141.0 3_666 yes
O16 H16A O10 0.87 1.91 2.746(5) 160.2 1_655 yes
O18 H18B O9 0.87 2.05 2.770(5) 139.6 . yes
O21 H21D O22 0.85 2.01 2.847(13) 170.9 . yes
O21 H21E O7 0.85 2.01 2.810(6) 156.5 . yes
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.078 0.198 0.701 130.1 29.5 '1 DMF'
2 -0.422 0.302 0.201 130.1 30.2 '1 DMF'
3 -0.078 0.802 0.299 130.1 27.3 '1 DMF'
4 0.422 0.698 0.799 130.1 26.7 '1 DMF'
