#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:53:39 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/23/7232385.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_7232385
loop_
_publ_author_name
'Tiihonen, Antti'
'Lahtinen, Manu'
_publ_section_title
;
 In-depth structural analysis of lanthanoid coordination networks based on
 a flexible tripodal zwitterionic isonicotinate ligand
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2286
_journal_paper_doi               10.1039/C8CE01015C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C30 H31 N3 Nd O8, 3(N O3), O'
_chemical_formula_sum            'C30 H43 N6 Nd O23'
_chemical_formula_weight         999.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-05-09 deposited with the CCDC.    2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.033(6)
_cell_angle_beta                 99.619(6)
_cell_angle_gamma                99.928(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5948(6)
_cell_length_b                   12.3229(9)
_cell_length_c                   18.8983(13)
_cell_measurement_reflns_used    8244
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.9390
_cell_measurement_theta_min      3.7810
_cell_volume                     2060.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  31.00   2.00    2.00    --  -41.78  70.00 -89.00   49
  2  ω   -107.00 -13.00   2.00    2.00    --  -41.78 -77.00 150.00   47
  3  ω    -74.00  34.00   2.00    2.00    --  -41.78  77.00  30.00   54
  4  ω     47.00  73.00   2.00    2.00    --   41.78 -77.00  30.00   13
  5  ω    -34.00  -8.00   2.00    2.00    --   41.78 -77.00  30.00   13
  6  ω     73.00 115.00   2.00    4.00    --  112.00-111.00  30.00   21
  7  ω     92.00 178.00   2.00    4.00    --  112.00  61.00 -30.00   43
  8  ω    110.00 166.00   2.00    4.00    --  112.00  30.00  60.00   28
  9  ω    106.00 178.00   2.00    4.00    --  112.00  30.00  30.00   36
 10  ω     41.00 115.00   2.00    4.00    --  112.00-111.00-150.00   37
 11  ω     83.00 109.00   2.00    4.00    --  112.00-111.00 120.00   13
 12  ω     41.00  69.00   2.00    4.00    --  112.00 -61.00 -90.00   14
 13  ω     78.00 140.00   2.00    4.00    --  112.00 -61.00 -90.00   31
 14  ω     83.00 131.00   2.00    4.00    --  112.00  61.00 -90.00   24
 15  ω     90.00 176.00   2.00    4.00    --  112.00  30.00 120.00   43
 16  ω     42.00 140.00   2.00    4.00    --  112.00 -61.00  30.00   49
 17  ω     36.00 134.00   2.00    4.00    --  112.00 -77.00-150.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1384483000
_diffrn_orient_matrix_UB_12      -0.0266909000
_diffrn_orient_matrix_UB_13      -0.0623495000
_diffrn_orient_matrix_UB_21      0.0718105000
_diffrn_orient_matrix_UB_22      0.0958710000
_diffrn_orient_matrix_UB_23      -0.0289829000
_diffrn_orient_matrix_UB_31      0.0607149000
_diffrn_orient_matrix_UB_32      -0.0892576000
_diffrn_orient_matrix_UB_33      -0.0534480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13092
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.975
_diffrn_reflns_theta_min         3.836
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.441
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.800
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0401
_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)+(0.0749P)²+1.9810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7147
_reflns_number_total             7471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01015c2.cif
_cod_data_source_block           jj003_no3_nd_no3_agno3_h2o_acet_red2
_cod_depositor_comments
'Adding full bibliography for 7232365--7232385.cif.'
_cod_original_cell_volume        2060.2(3)
_cod_database_code               7232385
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C30 H32 O16 N6 Nd1'
_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.
;
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N48A-O49A \\sim N48A-O51A \\sim N48A-O50A
 with sigma of 0.02
 N48B-O51B \\sim N48B-O50B \\sim N48B-O49B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N48A) = Uanis(O50A) = Uanis(O49A) = Uanis(O51A)
Uanis(O49B) = Uanis(N48B) = Uanis(O51B) = Uanis(O50B)
4. Others
 Sof(N48B)=Sof(O51B)=Sof(O50B)=Sof(O49B)=Sof(O3WB)=1-FVAR(1)
 Sof(O3WA)=Sof(O3WC)=0.5*FVAR(2)
 Sof(N48A)=Sof(O49A)=Sof(O50A)=Sof(O51A)=FVAR(1)
 Sof(O42B)=Sof(O43B)=1-FVAR(2)
 Sof(O43A)=Sof(O42A)=FVAR(2)
 Sof(O47B)=1-FVAR(3)
 Sof(O47A)=FVAR(3)
5.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C20(H20A,H20B), C10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C35(H35), C36(H36), C16(H16), C23(H23), C13(H13),
 C12(H12), C15(H15), C22(H22), C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.818
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.26445(2) -0.51660(2) -0.00348(2) 0.02169(9) Uani 1 1 d . . . .
O28 O 0.3907(3) 0.3617(3) 0.04946(17) 0.0329(6) Uani 1 1 d . . . .
O29 O 0.6346(3) 0.4128(3) 0.08418(17) 0.0333(7) Uani 1 1 d . . . .
N31 N 0.9338(4) 0.3580(3) 0.63373(18) 0.0255(7) Uani 1 1 d . . . .
O41 O 0.2692(4) 0.2511(4) 0.5703(2) 0.0573(10) Uani 1 1 d . . . .
N11 N 0.5558(4) -0.1139(3) 0.33521(19) 0.0285(7) Uani 1 1 d . . . .
N21 N 0.4896(4) 0.3351(3) 0.30699(19) 0.0262(7) Uani 1 1 d . . . .
C3 C 0.5764(4) 0.2695(3) 0.4183(2) 0.0229(7) Uani 1 1 d . . . .
C6 C 0.7413(4) 0.1375(4) 0.4814(2) 0.0280(8) Uani 1 1 d . . . .
C32 C 0.8123(4) 0.3810(4) 0.6549(2) 0.0278(8) Uani 1 1 d . . . .
H32 H 0.726482 0.368693 0.617613 0.033 Uiso 1 1 calc R . . .
C30 C 0.9404(4) 0.3170(5) 0.5516(2) 0.0338(10) Uani 1 1 d . . . .
H30A H 1.004185 0.261528 0.544989 0.041 Uiso 1 1 calc R . . .
H30B H 0.984040 0.384210 0.537139 0.041 Uiso 1 1 calc R . . .
C5 C 0.7918(4) 0.2587(4) 0.4993(2) 0.0270(8) Uani 1 1 d . . . .
C1 C 0.6057(4) 0.0837(3) 0.4309(2) 0.0257(8) Uani 1 1 d . . . .
C33 C 0.8114(4) 0.4221(4) 0.7300(2) 0.0270(8) Uani 1 1 d . . . .
H33 H 0.725789 0.439852 0.744578 0.032 Uiso 1 1 calc R . . .
C4 C 0.7110(4) 0.3255(3) 0.4690(2) 0.0247(8) Uani 1 1 d . . . .
C35 C 1.0609(4) 0.4156(4) 0.7618(2) 0.0266(8) Uani 1 1 d . . . .
H35 H 1.147914 0.427700 0.798305 0.032 Uiso 1 1 calc R . . .
C14 C 0.5848(4) -0.2522(4) 0.2000(2) 0.0281(8) Uani 1 1 d . . . .
N40 N 0.3826(4) 0.3302(4) 0.5983(2) 0.0386(9) Uani 1 1 d . . . .
C20 C 0.4844(4) 0.3417(4) 0.3882(2) 0.0294(8) Uani 1 1 d . . . .
H20A H 0.518752 0.423567 0.420781 0.035 Uiso 1 1 calc R . . .
H20B H 0.382522 0.314549 0.390583 0.035 Uiso 1 1 calc R . . .
C2 C 0.5238(4) 0.1498(3) 0.3986(2) 0.0230(7) Uani 1 1 d . . . .
C7 C 0.8336(5) 0.0705(5) 0.5167(2) 0.0394(10) Uani 1 1 d . . . .
H7A H 0.923391 0.073227 0.498299 0.059 Uiso 1 1 calc GR . . .
H7B H 0.780000 -0.010320 0.502887 0.059 Uiso 1 1 calc GR . . .
H7C H 0.857465 0.105158 0.571783 0.059 Uiso 1 1 calc GR . . .
C8 C 0.3787(5) 0.0917(4) 0.3432(2) 0.0338(9) Uani 1 1 d . . . .
H8A H 0.326756 0.150975 0.335800 0.051 Uiso 1 1 calc GR . . .
H8B H 0.320749 0.038927 0.363365 0.051 Uiso 1 1 calc GR . . .
H8C H 0.394946 0.047715 0.294722 0.051 Uiso 1 1 calc GR . . .
C24 C 0.5038(4) 0.3556(4) 0.1683(2) 0.0294(8) Uani 1 1 d . . . .
C36 C 1.0585(4) 0.3761(4) 0.6859(2) 0.0262(8) Uani 1 1 d . . . .
H36 H 1.144125 0.361475 0.670016 0.031 Uiso 1 1 calc R . . .
C16 C 0.4361(5) -0.1815(4) 0.2830(3) 0.0383(10) Uani 1 1 d . . . .
H16 H 0.342740 -0.181508 0.293594 0.046 Uiso 1 1 calc R . . .
C23 C 0.6274(4) 0.3516(4) 0.2166(2) 0.0284(8) Uani 1 1 d . . . .
H23 H 0.717442 0.356131 0.201727 0.034 Uiso 1 1 calc R . . .
C13 C 0.7049(5) -0.1793(4) 0.2529(2) 0.0321(9) Uani 1 1 d . . . .
H13 H 0.798867 -0.176761 0.242671 0.039 Uiso 1 1 calc R . . .
C10 C 0.5427(5) -0.0448(4) 0.4115(2) 0.0317(9) Uani 1 1 d . . . .
H10A H 0.593133 -0.073709 0.450230 0.038 Uiso 1 1 calc R . . .
H10B H 0.438782 -0.057223 0.413318 0.038 Uiso 1 1 calc R . . .
C12 C 0.6887(5) -0.1098(4) 0.3208(2) 0.0329(9) Uani 1 1 d . . . .
H12 H 0.771378 -0.059074 0.357161 0.040 Uiso 1 1 calc R . . .
C15 C 0.4487(5) -0.2503(4) 0.2147(3) 0.0389(10) Uani 1 1 d . . . .
H15 H 0.364194 -0.296337 0.177595 0.047 Uiso 1 1 calc R . . .
C27 C 0.5113(5) 0.3780(4) 0.0937(2) 0.0307(9) Uani 1 1 d . . . .
C22 C 0.6176(4) 0.3409(4) 0.2866(2) 0.0288(8) Uani 1 1 d . . . .
H22 H 0.701195 0.337565 0.320130 0.035 Uiso 1 1 calc R . . .
C9 C 0.7604(5) 0.4568(4) 0.4916(2) 0.0354(10) Uani 1 1 d . . . .
H9A H 0.762459 0.480328 0.446270 0.053 Uiso 1 1 calc GR . . .
H9B H 0.857870 0.482188 0.524801 0.053 Uiso 1 1 calc GR . . .
H9C H 0.692609 0.492666 0.518486 0.053 Uiso 1 1 calc GR . . .
C25 C 0.3725(5) 0.3448(5) 0.1906(3) 0.0393(10) Uani 1 1 d . . . .
H25 H 0.285907 0.343560 0.157299 0.047 Uiso 1 1 calc R . . .
C26 C 0.3690(5) 0.3359(4) 0.2611(3) 0.0358(10) Uani 1 1 d . . . .
H26 H 0.280058 0.330292 0.277120 0.043 Uiso 1 1 calc R . . .
O38 O 1.0452(3) 0.4786(3) 0.91351(14) 0.0281(6) Uani 1 1 d . . . .
O39 O 0.8169(3) 0.4927(3) 0.88500(15) 0.0351(7) Uani 1 1 d . . . .
C34 C 0.9357(4) 0.4377(4) 0.7848(2) 0.0249(8) Uani 1 1 d . . . .
C37 C 0.9329(4) 0.4727(3) 0.8682(2) 0.0236(7) Uani 1 1 d . . . .
O1W O 0.0800(3) -0.7019(3) -0.0229(2) 0.0413(7) Uani 1 1 d . . . .
H1WA H 0.114714 -0.755934 0.004689 0.062 Uiso 1 1 d GR . . .
H1WB H 0.050307 -0.759487 -0.076222 0.062 Uiso 1 1 d GR . . .
O2W O 0.2185(4) -0.3194(3) 0.0328(2) 0.0446(8) Uani 1 1 d . . . .
H2WA H 0.282610 -0.274616 0.074109 0.067 Uiso 1 1 d GR . . .
H2WB H 0.134669 -0.321557 0.046142 0.067 Uiso 1 1 d GR . . .
O46 O -0.1364(6) -0.7892(4) -0.1769(2) 0.0705(13) Uani 1 1 d . . . .
O19 O 0.7271(3) -0.3328(3) 0.11861(15) 0.0316(6) Uani 1 1 d . . . .
O18 O 0.4877(3) -0.3967(3) 0.08078(16) 0.0315(6) Uani 1 1 d . . . .
C17 C 0.6015(4) -0.3324(4) 0.1275(2) 0.0274(8) Uani 1 1 d . . . .
N48A N 0.0091(8) -0.6682(8) 0.3322(5) 0.0703(12) Uani 0.661(5) 1 d D P A 1
O49A O -0.0515(7) -0.6186(7) 0.3673(4) 0.0703(12) Uani 0.661(5) 1 d D P A 1
O50A O 0.1116(7) -0.7100(7) 0.3478(4) 0.0703(12) Uani 0.661(5) 1 d D P A 1
O51A O -0.0270(7) -0.6692(7) 0.2668(4) 0.0703(12) Uani 0.661(5) 1 d D P A 1
O42B O 0.378(2) 0.4113(11) 0.6461(16) 0.080(6) Uani 0.59(4) 1 d . P B 2
O43B O 0.4831(8) 0.308(2) 0.5710(6) 0.066(6) Uani 0.59(4) 1 d . P B 2
N48B N -0.0072(17) -0.7521(15) 0.1346(8) 0.069(2) Uani 0.339(5) 1 d D P A 2
O51B O 0.0138(16) -0.7505(13) 0.2005(8) 0.069(2) Uani 0.339(5) 1 d D P A 2
O50B O -0.1163(15) -0.7159(13) 0.1194(8) 0.069(2) Uani 0.339(5) 1 d D P A 2
O49B O 0.0472(16) -0.8057(14) 0.0869(8) 0.069(2) Uani 0.339(5) 1 d D P A 2
O3WB O 0.1545(10) -0.7302(8) 0.4218(5) 0.033(2) Uani 0.339(5) 1 d . P A 2
O3WA O 0.0923(18) -0.8678(12) 0.0407(9) 0.074(4) Uani 0.331(2) 1 d . P A 1
O43A O 0.4778(12) 0.374(2) 0.5665(6) 0.044(4) Uani 0.41(4) 1 d . P B 1
O42A O 0.414(3) 0.386(3) 0.6698(10) 0.073(7) Uani 0.41(4) 1 d . P B 1
O45 O -0.1019(4) -0.8594(3) -0.2889(2) 0.0478(9) Uani 1 1 d . . . .
N44 N -0.0837(5) -0.8552(4) -0.2224(3) 0.0514(11) Uani 1 1 d . . . .
O47B O 0.0062(12) -0.8887(19) -0.1764(15) 0.069(5) Uani 0.50(4) 1 d . P C 2
O47A O -0.0252(18) -0.9407(18) -0.2167(14) 0.058(5) Uani 0.50(4) 1 d . P C 1
O3WC O 0.054(2) -0.874(2) 0.1709(16) 0.130(9) Uani 0.331(2) 1 d . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 1 0.0472
6 1 0 0.0244
0 -7 -3 0.0615
0 0 -11 0.0898
-6 1 2 0.0669
-2 -1 12 0.0930
5 -6 3 0.0673
-6 1 -1 0.0721
1 7 -8 0.0920
4 3 -11 0.0800
3 6 -2 0.0608
-2 7 1 0.0942
-5 -4 3 0.0542
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
O28 Nd1 O29 121.96(10) 1_545 2_655
O28 Nd1 O39 79.08(10) 1_545 2_656
O28 Nd1 O1W 72.95(11) 1_545 .
O28 Nd1 O2W 140.21(11) 1_545 .
O28 Nd1 O19 78.77(10) 1_545 2_645
O28 Nd1 O18 71.95(10) 1_545 .
O29 Nd1 O1W 136.69(11) 2_655 .
O29 Nd1 O2W 71.96(12) 2_655 .
O29 Nd1 O19 73.95(11) 2_655 2_645
O38 Nd1 O28 142.17(11) 1_444 1_545
O38 Nd1 O29 80.18(10) 1_444 2_655
O38 Nd1 O39 100.28(9) 1_444 2_656
O38 Nd1 O1W 70.69(11) 1_444 .
O38 Nd1 O2W 72.51(11) 1_444 .
O38 Nd1 O19 79.25(9) 1_444 2_645
O38 Nd1 O18 145.85(11) 1_444 .
O39 Nd1 O29 144.40(12) 2_656 2_655
O39 Nd1 O1W 73.84(11) 2_656 .
O39 Nd1 O2W 74.31(12) 2_656 .
O39 Nd1 O19 141.48(11) 2_656 2_645
O2W Nd1 O1W 125.08(12) . .
O19 Nd1 O1W 69.72(11) 2_645 .
O19 Nd1 O2W 138.63(11) 2_645 .
O18 Nd1 O29 78.62(10) . 2_655
O18 Nd1 O39 82.38(10) . 2_656
O18 Nd1 O1W 140.56(11) . .
O18 Nd1 O2W 75.60(10) . .
O18 Nd1 O19 119.42(9) . 2_645
C27 O28 Nd1 134.7(3) . 1_565
C27 O29 Nd1 136.2(3) . 2_655
C32 N31 C30 121.9(3) . .
C32 N31 C36 120.9(3) . .
C36 N31 C30 117.1(3) . .
C16 N11 C10 120.2(4) . .
C12 N11 C16 121.0(4) . .
C12 N11 C10 118.7(4) . .
C22 N21 C20 119.4(3) . .
C26 N21 C20 118.0(3) . .
C26 N21 C22 122.2(4) . .
C4 C3 C20 119.0(4) . .
C2 C3 C4 121.2(4) . .
C2 C3 C20 119.7(3) . .
C5 C6 C7 119.2(4) . .
C1 C6 C5 118.5(4) . .
C1 C6 C7 122.3(4) . .
N31 C32 H32 119.8 . .
N31 C32 C33 120.5(4) . .
C33 C32 H32 119.8 . .
N31 C30 H30A 109.1 . .
N31 C30 H30B 109.1 . .
N31 C30 C5 112.7(3) . .
H30A C30 H30B 107.8 . .
C5 C30 H30A 109.1 . .
C5 C30 H30B 109.1 . .
C6 C5 C30 118.9(4) . .
C4 C5 C6 121.9(4) . .
C4 C5 C30 119.2(4) . .
C6 C1 C2 120.3(4) . .
C6 C1 C10 121.2(4) . .
C2 C1 C10 118.5(4) . .
C32 C33 H33 120.0 . .
C32 C33 C34 120.0(4) . .
C34 C33 H33 120.0 . .
C3 C4 C9 119.3(4) . .
C5 C4 C3 118.5(4) . .
C5 C4 C9 122.2(4) . .
C36 C35 H35 120.1 . .
C36 C35 C34 119.7(3) . .
C34 C35 H35 120.1 . .
C13 C14 C15 118.9(4) . .
C13 C14 C17 120.5(4) . .
C15 C14 C17 120.6(4) . .
O41 N40 O43A 130.7(7) . .
O41 N40 O42A 119.5(11) . .
O42B N40 O41 117.5(9) . .
O42B N40 O43B 129.5(14) . .
O43B N40 O41 113.0(10) . .
O42A N40 O43A 109.6(12) . .
N21 C20 H20A 109.1 . .
N21 C20 H20B 109.1 . .
C3 C20 N21 112.5(3) . .
C3 C20 H20A 109.1 . .
C3 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
C3 C2 C1 119.6(3) . .
C3 C2 C8 120.0(4) . .
C1 C2 C8 120.4(4) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C23 C24 C27 121.1(4) . .
C23 C24 C25 119.1(4) . .
C25 C24 C27 119.7(4) . .
N31 C36 C35 120.1(3) . .
N31 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
N11 C16 H16 119.9 . .
N11 C16 C15 120.3(4) . .
C15 C16 H16 119.9 . .
C24 C23 H23 120.5 . .
C22 C23 C24 119.1(4) . .
C22 C23 H23 120.5 . .
C14 C13 H13 120.0 . .
C14 C13 C12 119.9(4) . .
C12 C13 H13 120.0 . .
N11 C10 C1 113.2(3) . .
N11 C10 H10A 108.9 . .
N11 C10 H10B 108.9 . .
C1 C10 H10A 108.9 . .
C1 C10 H10B 108.9 . .
H10A C10 H10B 107.8 . .
N11 C12 C13 119.9(4) . .
N11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C15 H15 120.1 . .
C16 C15 C14 119.7(4) . .
C16 C15 H15 120.1 . .
O28 C27 C24 115.4(4) . .
O29 C27 O28 127.6(4) . .
O29 C27 C24 116.9(4) . .
N21 C22 C23 119.8(4) . .
N21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C24 C25 H25 120.3 . .
C26 C25 C24 119.5(4) . .
C26 C25 H25 120.3 . .
N21 C26 C25 120.2(4) . .
N21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C37 O38 Nd1 177.4(3) . 1_666
C37 O39 Nd1 131.1(3) . 2_656
C33 C34 C37 120.7(3) . .
C35 C34 C33 118.7(3) . .
C35 C34 C37 120.6(3) . .
O38 C37 O39 125.7(3) . .
O38 C37 C34 117.2(3) . .
O39 C37 C34 117.1(3) . .
Nd1 O1W H1WA 115.4 . .
Nd1 O1W H1WB 116.3 . .
H1WA O1W H1WB 97.9 . .
Nd1 O2W H2WA 110.1 . .
Nd1 O2W H2WB 110.0 . .
H2WA O2W H2WB 104.0 . .
C17 O19 Nd1 113.2(2) . 2_645
C17 O18 Nd1 177.2(3) . .
O19 C17 C14 117.6(3) . .
O19 C17 O18 124.6(4) . .
O18 C17 C14 117.8(4) . .
O49A N48A O50A 131.8(9) . .
O49A N48A O51A 110.4(8) . .
O50A N48A O51A 117.3(8) . .
O51B N48B O50B 109.3(14) . .
O49B N48B O51B 125.3(15) . .
O49B N48B O50B 123.2(15) . .
O46 N44 O47B 101.5(12) . .
O46 N44 O47A 131.1(10) . .
O45 N44 O46 121.6(5) . .
O45 N44 O47B 135.5(11) . .
O45 N44 O47A 106.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O28 2.401(3) 1_545
Nd1 O29 2.459(3) 2_655
Nd1 O38 2.386(3) 1_444
Nd1 O39 2.451(3) 2_656
Nd1 O1W 2.531(3) .
Nd1 O2W 2.474(3) .
Nd1 O19 2.463(3) 2_645
Nd1 O18 2.403(3) .
O28 C27 1.258(5) .
O29 C27 1.247(5) .
N31 C32 1.344(5) .
N31 C30 1.510(5) .
N31 C36 1.359(5) .
O41 N40 1.253(6) .
N11 C16 1.351(6) .
N11 C10 1.497(5) .
N11 C12 1.343(5) .
N21 C20 1.524(5) .
N21 C22 1.344(5) .
N21 C26 1.329(6) .
C3 C4 1.406(5) .
C3 C20 1.509(6) .
C3 C2 1.396(6) .
C6 C5 1.413(6) .
C6 C1 1.407(6) .
C6 C7 1.506(6) .
C32 H32 0.9500 .
C32 C33 1.371(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C5 1.519(5) .
C5 C4 1.393(6) .
C1 C2 1.411(6) .
C1 C10 1.511(6) .
C33 H33 0.9500 .
C33 C34 1.389(5) .
C4 C9 1.520(6) .
C35 H35 0.9500 .
C35 C36 1.376(5) .
C35 C34 1.389(5) .
C14 C13 1.377(6) .
C14 C15 1.382(6) .
C14 C17 1.504(5) .
N40 O42B 1.162(16) .
N40 O43B 1.203(9) .
N40 O43A 1.297(13) .
N40 O42A 1.291(19) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C2 C8 1.516(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C24 C23 1.387(6) .
C24 C27 1.521(6) .
C24 C25 1.390(6) .
C36 H36 0.9500 .
C16 H16 0.9500 .
C16 C15 1.371(6) .
C23 H23 0.9500 .
C23 C22 1.381(6) .
C13 H13 0.9500 .
C13 C12 1.382(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C12 H12 0.9500 .
C15 H15 0.9500 .
C22 H22 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C25 H25 0.9500 .
C25 C26 1.371(6) .
C26 H26 0.9500 .
O38 C37 1.236(5) .
O39 C37 1.253(5) .
C34 C37 1.520(5) .
O1W H1WA 1.0176 .
O1W H1WB 1.0196 .
O2W H2WA 0.8807 .
O2W H2WB 0.8805 .
O46 N44 1.248(7) .
O19 C17 1.245(5) .
O18 C17 1.262(5) .
N48A O49A 1.086(9) .
N48A O50A 1.217(9) .
N48A O51A 1.222(9) .
N48B O51B 1.222(14) .
N48B O50B 1.228(14) .
N48B O49B 1.212(14) .
O45 N44 1.225(6) .
N44 O47B 1.319(13) .
N44 O47A 1.298(11) .
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
O1W H1WA O49B 1.02 1.98 2.754(14) 130.4 . yes
O1W H1WA O3WA 1.02 1.70 2.651(13) 154.7 . yes
O2W H2WB O1W 0.88 2.12 2.901(5) 147.5 2_545 yes
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
Nd1 O28 C27 O29 -61.1(6) 1_565
Nd1 O28 C27 C24 116.9(4) 1_565
Nd1 O29 C27 O28 19.2(8) 2_655
Nd1 O29 C27 C24 -158.8(3) 2_655
Nd1 O39 C37 O38 -12.5(7) 2_656
Nd1 O39 C37 C34 167.3(3) 2_656
Nd1 O19 C17 C14 173.8(3) 2_645
Nd1 O19 C17 O18 -4.4(5) 2_645
N31 C32 C33 C34 -1.5(7) .
N31 C30 C5 C6 -90.6(5) .
N31 C30 C5 C4 91.0(5) .
N11 C16 C15 C14 1.5(8) .
C6 C5 C4 C3 -0.9(5) .
C6 C5 C4 C9 176.2(4) .
C6 C1 C2 C3 -1.5(5) .
C6 C1 C2 C8 179.1(4) .
C6 C1 C10 N11 -103.6(4) .
C32 N31 C30 C5 -23.8(6) .
C32 N31 C36 C35 1.8(6) .
C32 C33 C34 C35 2.7(6) .
C32 C33 C34 C37 -174.5(4) .
C30 N31 C32 C33 -177.6(4) .
C30 N31 C36 C35 178.8(4) .
C30 C5 C4 C3 177.5(3) .
C30 C5 C4 C9 -5.4(5) .
C5 C6 C1 C2 0.7(5) .
C5 C6 C1 C10 -177.7(3) .
C1 C6 C5 C30 -177.9(3) .
C1 C6 C5 C4 0.5(5) .
C33 C34 C37 O38 176.0(4) .
C33 C34 C37 O39 -3.8(6) .
C4 C3 C20 N21 103.8(4) .
C4 C3 C2 C1 1.2(5) .
C4 C3 C2 C8 -179.4(3) .
C35 C34 C37 O38 -1.1(6) .
C35 C34 C37 O39 179.1(4) .
C14 C13 C12 N11 0.3(7) .
C20 N21 C22 C23 -170.8(4) .
C20 N21 C26 C25 171.8(4) .
C20 C3 C4 C5 176.9(3) .
C20 C3 C4 C9 -0.2(5) .
C20 C3 C2 C1 -175.7(3) .
C20 C3 C2 C8 3.7(5) .
C2 C3 C4 C5 0.0(5) .
C2 C3 C4 C9 -177.1(3) .
C2 C3 C20 N21 -79.3(4) .
C2 C1 C10 N11 77.9(5) .
C7 C6 C5 C30 2.1(5) .
C7 C6 C5 C4 -179.5(4) .
C7 C6 C1 C2 -179.3(4) .
C7 C6 C1 C10 2.3(6) .
C24 C23 C22 N21 -0.3(6) .
C24 C25 C26 N21 -1.5(8) .
C36 N31 C32 C33 -0.8(6) .
C36 N31 C30 C5 159.3(4) .
C36 C35 C34 C33 -1.7(6) .
C36 C35 C34 C37 175.4(4) .
C16 N11 C10 C1 -123.1(4) .
C16 N11 C12 C13 -2.9(7) .
C23 C24 C27 O28 169.3(4) .
C23 C24 C27 O29 -12.5(6) .
C23 C24 C25 C26 3.1(7) .
C13 C14 C15 C16 -4.0(8) .
C13 C14 C17 O19 2.3(6) .
C13 C14 C17 O18 -179.4(4) .
C10 N11 C16 C15 -176.0(4) .
C10 N11 C12 C13 175.1(4) .
C10 C1 C2 C3 176.9(3) .
C10 C1 C2 C8 -2.5(5) .
C12 N11 C16 C15 2.0(7) .
C12 N11 C10 C1 58.9(5) .
C15 C14 C13 C12 3.1(7) .
C15 C14 C17 O19 -177.8(4) .
C15 C14 C17 O18 0.4(7) .
C27 C24 C23 C22 174.6(4) .
C27 C24 C25 C26 -173.7(4) .
C22 N21 C20 C3 -43.0(5) .
C22 N21 C26 C25 -1.1(7) .
C25 C24 C23 C22 -2.2(7) .
C25 C24 C27 O28 -14.0(6) .
C25 C24 C27 O29 164.2(4) .
C26 N21 C20 C3 143.8(4) .
C26 N21 C22 C23 2.0(6) .
C34 C35 C36 N31 -0.5(6) .
C17 C14 C13 C12 -177.1(4) .
C17 C14 C15 C16 176.2(5) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.0001 -0.9994 0.9984 0.7951 -0.5556 -0.3285
6.0001 0.9994 0.0016 -0.8575 0.5266 0.2750
-0.0000 -6.9995 -3.0009 0.3739 -0.5841 0.7851
0.0001 0.0004 -11.0002 0.6858 0.3189 0.5879
-6.0001 1.0004 1.9986 0.6794 -0.3929 -0.5604
-2.0002 -1.0002 11.9996 -0.4446 -0.5873 -0.6735
5.0001 -6.0003 3.0006 -0.7192 -0.3032 0.6788
-6.0001 1.0006 -1.0014 0.8664 -0.3059 -0.4001
1.0001 6.9998 -7.9991 0.1734 0.9747 -0.1365
4.0002 2.9999 -10.9988 0.0519 0.8936 0.5630
3.0001 5.9995 -1.9986 -0.4509 0.8485 -0.2465
-2.0000 6.9998 1.0003 0.0277 0.4985 -0.7997
-5.0002 -3.9994 2.9983 0.6121 -0.8294 -0.1069
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 -0.500 0.000 0.000 362.3 113.1 11xWater
