#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:53:39 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/23/7232365.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_7232365
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 Eu N3 O8, 2.13(Br), 0.87(C F3 O3 S)'
_chemical_formula_sum            'C30.88 H53 Br2.12 Eu F2.62 N3 O21.62 S0.88'
_chemical_formula_weight         1211.78
_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             2018-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-29 deposited with the CCDC.    2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                107.624(4)
_cell_angle_beta                 103.176(3)
_cell_angle_gamma                99.794(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5897(3)
_cell_length_b                   14.3802(7)
_cell_length_c                   18.8257(8)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.7660
_cell_measurement_theta_min      3.3160
_cell_volume                     2327.76(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00 116.00   1.00    1.50    --   41.90  77.00   0.00  103
  2  ω     79.00 175.00   1.00    3.00    --  112.00  77.00 120.00   96
  3  ω    129.00 178.00   1.00    3.00    --  112.00 111.00 150.00   49
  4  ω     57.00 151.00   1.00    3.00    --  112.00 178.00  30.00   94
  5  ω    114.00 176.00   1.00    3.00    --  112.00  61.00-120.00   62
  6  ω    104.00 167.00   1.00    3.00    --  112.00  61.00-150.00   63
  7  ω     87.00 178.00   1.00    3.00    --  112.00  45.00-180.00   91
  8  ω     73.00 116.00   1.00    3.00    --  112.00-111.00-150.00   43
  9  ω     40.00 116.00   1.00    3.00    --  112.00-111.00   0.00   76
 10  ω     48.00 133.00   1.00    3.00    --  112.00 -45.00 150.00   85
 11  ω     36.00 137.00   1.00    3.00    --  112.00 -77.00  60.00  101
 12  ω    -70.00  31.00   1.00    1.50    --  -41.90  57.00 150.00  101
 13  ω    -74.00  31.00   1.00    1.50    --  -41.90  77.00 -90.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0043345000
_diffrn_orient_matrix_UB_12      0.0768020000
_diffrn_orient_matrix_UB_13      -0.0419653000
_diffrn_orient_matrix_UB_21      0.1700673000
_diffrn_orient_matrix_UB_22      0.0207961000
_diffrn_orient_matrix_UB_23      0.0213057000
_diffrn_orient_matrix_UB_31      -0.0147197000
_diffrn_orient_matrix_UB_32      -0.0848691000
_diffrn_orient_matrix_UB_33      -0.0766391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14473
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_min         2.580
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.942
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.047
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0528
_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)+(0.0937P)²+6.0740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8001
_reflns_number_total             8435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01015c2.cif
_cod_data_source_block           jj003_br_eu_otf_h2o_acet_red3
_cod_depositor_comments
'Adding full bibliography for 7232365--7232385.cif.'
_cod_original_cell_volume        2327.76(18)
_cod_database_code               7232365
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C21 H25 O12 N3 F12 S3 Br1 Eu1'
_chemical_oxdiff_usercomment     'clear colorless block'
_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 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Others
 Sof(Br3B)=1-FVAR(1)
 Sof(S1A)=Sof(F8A)=Sof(F6A)=Sof(O4A)=Sof(O3A)=Sof(F7A)=Sof(O2A)=Sof(C5A)=FVAR(1)
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C10(H10A,H10B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C23(H23), C33(H33), C35(H35), C32(H32), C25(H25), C26(H26),
 C13(H13), C15(H15), C12(H12), C16(H16), C22(H22)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), 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 1.723
_oxdiff_exptl_absorpt_empirical_full_min 0.574
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
Eu1 Eu 1.22776(3) 0.01237(2) 0.99442(2) 0.01501(11) Uani 1 1 d . . . .
Br2 Br 1.21123(9) 0.58544(7) 0.70629(5) 0.0475(2) Uani 1 1 d . . . .
Br1 Br 1.26852(9) 0.08124(7) 0.68771(5) 0.0474(2) Uani 1 1 d . . . .
S1A S 0.2991(3) 0.25934(19) 0.39957(13) 0.0223(5) Uani 0.874(5) 1 d . P A 1
O19 O 0.9095(4) 0.0308(3) 0.9253(2) 0.0229(8) Uani 1 1 d . . . .
O38 O 0.6300(4) 0.0423(3) 0.0882(2) 0.0244(8) Uani 1 1 d . . . .
O28 O 0.8387(4) 0.8420(3) 0.9385(2) 0.0233(8) Uani 1 1 d . . . .
O18 O 1.1081(4) 0.0584(3) 0.8862(2) 0.0232(8) Uani 1 1 d . . . .
O29 O 1.0466(4) 0.8592(3) 0.9024(2) 0.0219(8) Uani 1 1 d . . . .
O39 O 0.4272(4) 0.0801(3) 0.1142(2) 0.0255(9) Uani 1 1 d . . . .
F8A F 0.4031(6) 0.1120(3) 0.4270(3) 0.0437(12) Uani 0.874(5) 1 d . P A 1
F6A F 0.1703(5) 0.0921(4) 0.4143(3) 0.0477(13) Uani 0.874(5) 1 d . P A 1
O4A O 0.4462(6) 0.3225(4) 0.4319(3) 0.0324(12) Uani 0.874(5) 1 d . P A 1
O3A O 0.1896(5) 0.3057(4) 0.4269(3) 0.0320(12) Uani 0.874(5) 1 d . P A 1
F7A F 0.3331(6) 0.1970(4) 0.5203(3) 0.0459(12) Uani 0.874(5) 1 d . P A 1
N31 N 0.7985(5) 0.2106(4) 0.3759(2) 0.0204(9) Uani 1 1 d . . . .
O2A O 0.2510(7) 0.1992(5) 0.3172(3) 0.0432(14) Uani 0.874(5) 1 d . P A 1
C20 C 0.6142(6) 0.4692(4) 0.6159(3) 0.0245(12) Uani 1 1 d . . . .
H20A H 0.512651 0.443960 0.617517 0.029 Uiso 1 1 calc R . . .
H20B H 0.605444 0.495524 0.572701 0.029 Uiso 1 1 calc R . . .
C24 C 0.8411(6) 0.7221(4) 0.8227(3) 0.0201(10) Uani 1 1 d . . . .
C36 C 0.6546(6) 0.2076(5) 0.3522(3) 0.0241(11) Uani 1 1 d . . . .
H36 H 0.607162 0.235878 0.389540 0.029 Uiso 1 1 calc R . . .
N21 N 0.6978(5) 0.5555(3) 0.6919(2) 0.0207(9) Uani 1 1 d . . . .
C34 C 0.6457(6) 0.1255(4) 0.2198(3) 0.0181(10) Uani 1 1 d . . . .
C23 C 0.6860(6) 0.6878(4) 0.7985(3) 0.0240(11) Uani 1 1 d . . . .
H23 H 0.629547 0.721930 0.827921 0.029 Uiso 1 1 calc R . . .
C37 C 0.5608(6) 0.0784(4) 0.1331(3) 0.0174(10) Uani 1 1 d . . . .
C5 C 0.8007(6) 0.2760(5) 0.5171(3) 0.0235(11) Uani 1 1 d . . . .
C3 C 0.6834(6) 0.3816(4) 0.5980(3) 0.0197(10) Uani 1 1 d . . . .
C1 C 0.6838(6) 0.2143(4) 0.5996(3) 0.0219(11) Uani 1 1 d . . . .
C33 C 0.7941(6) 0.1303(4) 0.2454(3) 0.0237(11) Uani 1 1 d . . . .
H33 H 0.844172 0.104036 0.208842 0.028 Uiso 1 1 calc R . . .
C35 C 0.5746(6) 0.1642(4) 0.2744(3) 0.0206(11) Uani 1 1 d . . . .
H35 H 0.471859 0.160657 0.258244 0.025 Uiso 1 1 calc R . . .
N11 N 0.7177(6) 0.1167(4) 0.6925(3) 0.0252(10) Uani 1 1 d . . . .
C32 C 0.8699(6) 0.1729(5) 0.3235(3) 0.0278(12) Uani 1 1 d . . . .
H32 H 0.972326 0.176121 0.340913 0.033 Uiso 1 1 calc R . . .
C25 C 0.9201(6) 0.6697(4) 0.7799(3) 0.0232(11) Uani 1 1 d . . . .
H25 H 1.025188 0.691373 0.795276 0.028 Uiso 1 1 calc R . . .
C4 C 0.7625(6) 0.3679(4) 0.5433(3) 0.0231(11) Uani 1 1 d . . . .
C6 C 0.7592(7) 0.1984(4) 0.5434(3) 0.0244(12) Uani 1 1 d . . . .
C26 C 0.8445(6) 0.5848(4) 0.7140(3) 0.0226(11) Uani 1 1 d . . . .
H26 H 0.898182 0.547458 0.684625 0.027 Uiso 1 1 calc R . . .
C10 C 0.6185(7) 0.1273(4) 0.6220(3) 0.0274(12) Uani 1 1 d . . . .
H10A H 0.524136 0.136421 0.632384 0.033 Uiso 1 1 calc R . . .
H10B H 0.595098 0.063707 0.576925 0.033 Uiso 1 1 calc R . . .
C13 C 0.9512(7) 0.1179(5) 0.7682(4) 0.0319(14) Uani 1 1 d . . . .
H13 H 1.055689 0.132105 0.778209 0.038 Uiso 1 1 calc R . . .
C14 C 0.8846(6) 0.0775(4) 0.8142(3) 0.0225(11) Uani 1 1 d . . . .
C27 C 0.9160(6) 0.8163(4) 0.8940(3) 0.0196(10) Uani 1 1 d . . . .
C15 C 0.7331(7) 0.0594(6) 0.7986(4) 0.0355(15) Uani 1 1 d . . . .
H15 H 0.685479 0.034046 0.830469 0.043 Uiso 1 1 calc R . . .
C2 C 0.6483(6) 0.3061(4) 0.6289(3) 0.0221(11) Uani 1 1 d . . . .
C12 C 0.8643(7) 0.1371(6) 0.7077(4) 0.0333(14) Uani 1 1 d . . . .
H12 H 0.909832 0.165327 0.676517 0.040 Uiso 1 1 calc R . . .
C8 C 0.8032(8) 0.4491(5) 0.5109(4) 0.0367(15) Uani 1 1 d . . . .
H8A H 0.911386 0.472836 0.525553 0.055 Uiso 1 1 calc GR . . .
H8B H 0.762189 0.505622 0.532257 0.055 Uiso 1 1 calc GR . . .
H8C H 0.762625 0.421626 0.453889 0.055 Uiso 1 1 calc GR . . .
C7 C 0.5717(7) 0.3238(5) 0.6917(3) 0.0295(13) Uani 1 1 d . . . .
H7A H 0.597888 0.396140 0.722373 0.044 Uiso 1 1 calc GR . . .
H7B H 0.603262 0.287026 0.726047 0.044 Uiso 1 1 calc GR . . .
H7C H 0.464081 0.299634 0.667522 0.044 Uiso 1 1 calc GR . . .
C16 C 0.6510(7) 0.0779(5) 0.7369(4) 0.0342(15) Uani 1 1 d . . . .
H16 H 0.546164 0.063303 0.725256 0.041 Uiso 1 1 calc R . . .
C30 C 0.8910(7) 0.2618(5) 0.4602(3) 0.0293(13) Uani 1 1 d . . . .
H30A H 0.951462 0.328672 0.466968 0.035 Uiso 1 1 calc R . . .
H30B H 0.959851 0.221086 0.472897 0.035 Uiso 1 1 calc R . . .
C9 C 0.7937(9) 0.0981(5) 0.5103(4) 0.0421(17) Uani 1 1 d . . . .
H9A H 0.755783 0.073005 0.453170 0.063 Uiso 1 1 calc GR . . .
H9B H 0.746553 0.049409 0.530013 0.063 Uiso 1 1 calc GR . . .
H9C H 0.901276 0.107084 0.526176 0.063 Uiso 1 1 calc GR . . .
C22 C 0.6161(6) 0.6042(4) 0.7317(3) 0.0246(11) Uani 1 1 d . . . .
H22 H 0.511035 0.581284 0.713946 0.029 Uiso 1 1 calc R . . .
C5A C 0.3019(8) 0.1595(6) 0.4416(5) 0.0341(16) Uani 0.874(5) 1 d . P A 1
C17 C 0.9741(6) 0.0536(4) 0.8800(3) 0.0214(11) Uani 1 1 d . . . .
O1W O 1.3031(6) -0.1329(4) 1.0192(3) 0.0381(11) Uani 1 1 d . . . .
H1WA H 1.240481 -0.162537 1.037235 0.057 Uiso 1 1 d GR . . .
H1WB H 1.390000 -0.113118 1.053193 0.057 Uiso 1 1 d GR . . .
O2W O 1.3942(5) 0.1632(3) 0.9917(2) 0.0314(9) Uani 1 1 d . . . .
H2WA H 1.439366 0.208803 1.039927 0.047 Uiso 1 1 d GR . . .
H2WB H 1.344078 0.194351 0.963766 0.047 Uiso 1 1 d GR . . .
Br3B Br 0.3216(18) 0.2934(11) 0.4251(10) 0.078(5) Uani 0.126(5) 1 d . P A 2
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
1 9 -7 0.0235
0 -4 -8 0.0358
0 4 8 0.0358
6 -2 -2 0.1193
-6 2 2 0.1193
-1 -9 7 0.0235
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
O19 Eu1 Eu1 31.45(7) . 2_757
O19 Eu1 Eu1 43.52(9) 2_757 2_757
O19 Eu1 O19 74.97(12) 2_757 .
O19 Eu1 O28 72.05(14) 2_757 2_767
O19 Eu1 O18 119.75(13) 2_757 .
O19 Eu1 O29 78.72(13) 2_757 1_545
O19 Eu1 O39 82.92(13) 2_757 1_656
O19 Eu1 C17 98.00(14) 2_757 .
O19 Eu1 C17 23.03(13) . .
O19 Eu1 O1W 74.11(15) 2_757 .
O19 Eu1 O2W 138.99(14) 2_757 .
O38 Eu1 Eu1 143.39(9) 2_756 2_757
O38 Eu1 O19 120.19(11) 2_756 .
O38 Eu1 O19 145.31(15) 2_756 2_757
O38 Eu1 O28 142.21(15) 2_756 2_767
O38 Eu1 O18 81.63(13) 2_756 .
O38 Eu1 O29 81.84(13) 2_756 1_545
O38 Eu1 O39 96.74(13) 2_756 1_656
O38 Eu1 C17 100.42(14) 2_756 .
O38 Eu1 O1W 72.60(15) 2_756 .
O38 Eu1 O2W 71.45(15) 2_756 .
O28 Eu1 Eu1 60.46(10) 2_767 2_757
O28 Eu1 O19 62.74(12) 2_767 .
O28 Eu1 O18 79.01(13) 2_767 .
O28 Eu1 O29 122.94(13) 2_767 1_545
O28 Eu1 O39 79.18(14) 2_767 1_656
O28 Eu1 C17 70.02(14) 2_767 .
O28 Eu1 O1W 138.57(14) 2_767 .
O28 Eu1 O2W 71.57(15) 2_767 .
O18 Eu1 Eu1 76.23(9) . 2_757
O18 Eu1 O19 44.79(11) . .
O18 Eu1 C17 21.76(14) . .
O18 Eu1 O1W 139.87(15) . .
O18 Eu1 O2W 70.38(14) . .
O29 Eu1 Eu1 64.47(9) 1_545 2_757
O29 Eu1 O19 62.86(12) 1_545 .
O29 Eu1 O18 74.71(14) 1_545 .
O29 Eu1 C17 66.94(14) 1_545 .
O29 Eu1 O1W 71.65(16) 1_545 .
O29 Eu1 O2W 138.39(13) 1_545 .
O39 Eu1 Eu1 118.75(9) 1_656 2_757
O39 Eu1 O19 140.17(12) 1_656 .
O39 Eu1 O18 141.07(15) 1_656 .
O39 Eu1 O29 143.91(14) 1_656 1_545
O39 Eu1 C17 147.06(15) 1_656 .
O39 Eu1 O1W 73.55(16) 1_656 .
O39 Eu1 O2W 72.29(15) 1_656 .
C17 Eu1 Eu1 54.48(11) . 2_757
O1W Eu1 Eu1 107.34(13) . 2_757
O1W Eu1 O19 128.72(15) . .
O1W Eu1 C17 138.59(16) . .
O1W Eu1 O2W 126.06(17) . .
O2W Eu1 Eu1 125.45(11) . 2_757
O2W Eu1 O19 103.99(13) . .
O2W Eu1 C17 86.82(15) . .
O4A S1A O3A 114.2(3) . .
O4A S1A O2A 117.6(4) . .
O4A S1A C5A 104.5(4) . .
O3A S1A O2A 114.3(4) . .
O3A S1A C5A 102.8(4) . .
O2A S1A C5A 100.4(4) . .
Eu1 O19 Eu1 105.03(12) 2_757 .
C17 O19 Eu1 176.2(4) . 2_757
C17 O19 Eu1 78.7(3) . .
C37 O38 Eu1 175.3(4) . 2_756
C27 O28 Eu1 139.8(4) . 2_767
C17 O18 Eu1 112.2(3) . .
C27 O29 Eu1 135.7(3) . 1_565
C37 O39 Eu1 134.8(3) . 1_454
C36 N31 C32 120.8(5) . .
C36 N31 C30 122.1(5) . .
C32 N31 C30 117.0(5) . .
H20A C20 H20B 107.5 . .
N21 C20 H20A 108.5 . .
N21 C20 H20B 108.5 . .
C3 C20 H20A 108.5 . .
C3 C20 H20B 108.5 . .
C3 C20 N21 115.1(4) . .
C23 C24 C27 119.1(5) . .
C25 C24 C23 118.9(5) . .
C25 C24 C27 122.0(5) . .
N31 C36 H36 119.6 . .
N31 C36 C35 120.8(5) . .
C35 C36 H36 119.6 . .
C26 N21 C20 120.5(5) . .
C26 N21 C22 122.5(5) . .
C22 N21 C20 116.8(5) . .
C33 C34 C37 120.6(5) . .
C33 C34 C35 118.8(5) . .
C35 C34 C37 120.6(5) . .
C24 C23 H23 120.3 . .
C22 C23 C24 119.5(5) . .
C22 C23 H23 120.3 . .
O38 C37 O39 126.3(5) . .
O38 C37 C34 117.0(5) . .
O39 C37 C34 116.7(5) . .
C4 C5 C30 119.6(5) . .
C6 C5 C4 121.2(5) . .
C6 C5 C30 119.2(5) . .
C4 C3 C20 121.0(5) . .
C4 C3 C2 120.4(5) . .
C2 C3 C20 118.0(5) . .
C6 C1 C10 120.4(5) . .
C6 C1 C2 121.4(5) . .
C2 C1 C10 117.6(5) . .
C34 C33 H33 119.8 . .
C32 C33 C34 120.3(5) . .
C32 C33 H33 119.8 . .
C36 C35 C34 119.3(5) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C12 N11 C10 122.1(5) . .
C12 N11 C16 120.4(5) . .
C16 N11 C10 117.3(5) . .
N31 C32 C33 119.9(5) . .
N31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C24 C25 H25 120.3 . .
C24 C25 C26 119.3(5) . .
C26 C25 H25 120.3 . .
C5 C4 C8 120.0(5) . .
C3 C4 C5 119.2(5) . .
C3 C4 C8 120.8(5) . .
C5 C6 C1 118.9(5) . .
C5 C6 C9 119.9(6) . .
C1 C6 C9 121.3(6) . .
N21 C26 C25 120.3(5) . .
N21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C1 C10 H10A 108.6 . .
C1 C10 H10B 108.6 . .
N11 C10 C1 114.7(5) . .
N11 C10 H10A 108.6 . .
N11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.4(6) . .
C13 C14 C17 121.5(5) . .
C15 C14 C13 118.5(5) . .
C15 C14 C17 119.9(5) . .
O28 C27 C24 115.4(5) . .
O29 C27 O28 127.5(5) . .
O29 C27 C24 117.1(5) . .
C14 C15 H15 120.0 . .
C16 C15 C14 119.9(6) . .
C16 C15 H15 120.0 . .
C3 C2 C7 120.3(5) . .
C1 C2 C3 118.8(5) . .
C1 C2 C7 121.0(5) . .
N11 C12 C13 121.0(6) . .
N11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N11 C16 C15 120.6(6) . .
N11 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
N31 C30 C5 113.8(5) . .
N31 C30 H30A 108.8 . .
N31 C30 H30B 108.8 . .
C5 C30 H30A 108.8 . .
C5 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N21 C22 C23 119.5(5) . .
N21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
F8A C5A S1A 111.9(5) . .
F8A C5A F6A 108.6(7) . .
F8A C5A F7A 106.3(6) . .
F6A C5A S1A 111.1(5) . .
F6A C5A F7A 106.7(6) . .
F7A C5A S1A 111.9(5) . .
O19 C17 Eu1 78.3(3) . .
O19 C17 O18 124.3(5) . .
O19 C17 C14 117.6(5) . .
O18 C17 Eu1 46.1(2) . .
O18 C17 C14 118.1(5) . .
C14 C17 Eu1 164.1(4) . .
Eu1 O1W H1WA 110.2 . .
Eu1 O1W H1WB 110.2 . .
H1WA O1W H1WB 108.5 . .
Eu1 O2W H2WA 111.4 . .
Eu1 O2W H2WB 111.7 . .
H2WA O2W H2WB 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 Eu1 4.3802(6) 2_757
Eu1 O19 2.366(4) 2_757
Eu1 O19 3.123(4) .
Eu1 O38 2.344(4) 2_756
Eu1 O28 2.368(4) 2_767
Eu1 O18 2.433(4) .
Eu1 O29 2.426(4) 1_545
Eu1 O39 2.400(4) 1_656
Eu1 C17 3.128(5) .
Eu1 O1W 2.461(5) .
Eu1 O2W 2.487(4) .
S1A O4A 1.422(6) .
S1A O3A 1.445(6) .
S1A O2A 1.446(6) .
S1A C5A 1.839(8) .
O19 C17 1.248(7) .
O38 C37 1.237(7) .
O28 C27 1.256(7) .
O18 C17 1.252(7) .
O29 C27 1.248(7) .
O39 C37 1.255(7) .
F8A C5A 1.311(9) .
F6A C5A 1.335(9) .
F7A C5A 1.353(9) .
N31 C36 1.339(7) .
N31 C32 1.358(7) .
N31 C30 1.508(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 N21 1.514(6) .
C20 C3 1.506(8) .
C24 C23 1.403(8) .
C24 C25 1.378(8) .
C24 C27 1.510(7) .
C36 H36 0.9500 .
C36 C35 1.376(8) .
N21 C26 1.325(7) .
N21 C22 1.342(7) .
C34 C37 1.524(7) .
C34 C33 1.377(8) .
C34 C35 1.391(7) .
C23 H23 0.9500 .
C23 C22 1.380(8) .
C5 C4 1.405(8) .
C5 C6 1.387(9) .
C5 C30 1.514(8) .
C3 C4 1.399(8) .
C3 C2 1.408(8) .
C1 C6 1.398(8) .
C1 C10 1.518(8) .
C1 C2 1.400(8) .
C33 H33 0.9500 .
C33 C32 1.371(8) .
C35 H35 0.9500 .
N11 C10 1.512(7) .
N11 C12 1.330(8) .
N11 C16 1.350(8) .
C32 H32 0.9500 .
C25 H25 0.9500 .
C25 C26 1.388(8) .
C4 C8 1.507(8) .
C6 C9 1.513(8) .
C26 H26 0.9500 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C13 H13 0.9500 .
C13 C14 1.388(8) .
C13 C12 1.379(9) .
C14 C15 1.377(9) .
C14 C17 1.504(7) .
C15 H15 0.9500 .
C15 C16 1.372(8) .
C2 C7 1.510(8) .
C12 H12 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C16 H16 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C22 H22 0.9500 .
O1W H1WA 0.8669 .
O1W H1WB 0.8663 .
O2W H2WA 0.8980 .
O2W H2WB 0.8987 .
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
Eu1 O19 C17 O18 -1.4(5) .
Eu1 O19 C17 C14 179.0(5) .
Eu1 O28 C27 O29 48.0(9) 2_767
Eu1 O28 C27 C24 -132.6(5) 2_767
Eu1 O18 C17 O19 1.9(7) .
Eu1 O18 C17 C14 -178.5(4) .
Eu1 O29 C27 O28 -4.5(9) 1_565
Eu1 O29 C27 C24 176.1(3) 1_565
Eu1 O39 C37 O38 5.3(9) 1_454
Eu1 O39 C37 C34 -174.8(3) 1_454
O4A S1A C5A F8A -56.5(6) .
O4A S1A C5A F6A -178.2(6) .
O4A S1A C5A F7A 62.7(6) .
O3A S1A C5A F8A -176.1(5) .
O3A S1A C5A F6A 62.2(6) .
O3A S1A C5A F7A -56.9(6) .
N31 C36 C35 C34 -1.8(9) .
O2A S1A C5A F8A 65.8(6) .
O2A S1A C5A F6A -55.9(7) .
O2A S1A C5A F7A -175.0(5) .
C20 N21 C26 C25 174.1(5) .
C20 N21 C22 C23 -175.6(5) .
C20 C3 C4 C5 -167.9(5) .
C20 C3 C4 C8 10.6(8) .
C20 C3 C2 C1 166.1(5) .
C20 C3 C2 C7 -13.1(7) .
C24 C23 C22 N21 1.6(9) .
C24 C25 C26 N21 1.1(9) .
C36 N31 C32 C33 -0.7(9) .
C36 N31 C30 C5 20.0(8) .
N21 C20 C3 C4 -102.9(6) .
N21 C20 C3 C2 86.3(6) .
C34 C33 C32 N31 0.0(10) .
C23 C24 C25 C26 0.2(8) .
C23 C24 C27 O28 18.5(7) .
C23 C24 C27 O29 -162.1(5) .
C37 C34 C33 C32 179.9(5) .
C37 C34 C35 C36 -179.0(5) .
C3 C20 N21 C26 40.0(7) .
C3 C20 N21 C22 -144.6(5) .
C33 C34 C37 O38 2.4(8) .
C33 C34 C37 O39 -177.5(5) .
C33 C34 C35 C36 1.1(8) .
C35 C34 C37 O38 -177.5(5) .
C35 C34 C37 O39 2.6(8) .
C35 C34 C33 C32 -0.2(9) .
C32 N31 C36 C35 1.6(9) .
C32 N31 C30 C5 -164.2(6) .
C25 C24 C23 C22 -1.5(8) .
C25 C24 C27 O28 -162.7(5) .
C25 C24 C27 O29 16.8(8) .
C4 C5 C6 C1 -2.9(8) .
C4 C5 C6 C9 176.2(6) .
C4 C5 C30 N31 -94.8(6) .
C4 C3 C2 C1 -4.8(8) .
C4 C3 C2 C7 176.1(5) .
C6 C5 C4 C3 1.2(8) .
C6 C5 C4 C8 -177.2(5) .
C6 C5 C30 N31 86.2(7) .
C6 C1 C10 N11 94.3(6) .
C6 C1 C2 C3 3.1(8) .
C6 C1 C2 C7 -177.8(5) .
C26 N21 C22 C23 -0.3(9) .
C10 C1 C6 C5 171.8(5) .
C10 C1 C6 C9 -7.3(8) .
C10 C1 C2 C3 -168.2(5) .
C10 C1 C2 C7 10.9(8) .
C10 N11 C12 C13 -173.9(6) .
C10 N11 C16 C15 175.4(6) .
C13 C14 C15 C16 2.2(10) .
C13 C14 C17 Eu1 -13.4(17) .
C13 C14 C17 O19 170.4(6) .
C13 C14 C17 O18 -9.3(8) .
C14 C13 C12 N11 -0.6(11) .
C14 C15 C16 N11 -2.0(11) .
C27 C24 C23 C22 177.4(5) .
C27 C24 C25 C26 -178.7(5) .
C15 C14 C17 Eu1 166.6(11) .
C15 C14 C17 O19 -9.6(8) .
C15 C14 C17 O18 170.7(6) .
C2 C3 C4 C5 2.7(8) .
C2 C3 C4 C8 -178.8(5) .
C2 C1 C6 C5 0.7(8) .
C2 C1 C6 C9 -178.3(6) .
C2 C1 C10 N11 -94.3(6) .
C12 N11 C10 C1 -35.3(8) .
C12 N11 C16 C15 0.3(11) .
C12 C13 C14 C15 -1.0(10) .
C12 C13 C14 C17 179.0(6) .
C16 N11 C10 C1 149.7(6) .
C16 N11 C12 C13 1.0(10) .
C30 N31 C36 C35 177.2(6) .
C30 N31 C32 C33 -176.5(6) .
C30 C5 C4 C3 -177.8(5) .
C30 C5 C4 C8 3.7(8) .
C30 C5 C6 C1 176.1(5) .
C30 C5 C6 C9 -4.8(8) .
C22 N21 C26 C25 -1.1(9) .
C17 C14 C15 C16 -177.8(6) .
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
0.9999 9.0000 -6.9994 0.9893 0.2081 -0.2421
-0.0001 -3.9998 -8.0001 0.0285 -0.2536 0.9526
0.0001 3.9998 8.0001 -0.0285 0.2536 -0.9526
5.9999 -1.9994 -1.9997 -0.0436 0.9362 0.2346
-5.9999 1.9994 1.9997 0.0436 -0.9362 -0.2346
-0.9999 -9.0000 6.9994 -0.9893 -0.2081 0.2421
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 -0.508 0.500 1.000 679.7 216.7 '22x water'
