#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:11:11 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718073.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_7718073
loop_
_publ_author_name
'Bagio, Stanley'
'González, Jonay'
'Gable, Robert W.'
'Hall, Christopher R.'
'Boskovic, Colette'
'Giansiracusa, Marcus J.'
_publ_section_title
;
 Redox, spectroscopic and magnetic properties of
 C₃-symmetric rare earth complexes featuring atypical
 ortho-dioxolene binding.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5061
_journal_page_last               5074
_journal_paper_doi               10.1039/d4dt03474k
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H21 Br12 Eu N4 O6'
_chemical_formula_sum            'C36 H21 Br12 Eu N4 O6'
_chemical_formula_weight         1716.45
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-11-28 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.14720(10)
_cell_length_b                   13.14720(10)
_cell_length_c                   46.5427(7)
_cell_measurement_reflns_used    28210
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7100
_cell_measurement_theta_min      3.9700
_cell_volume                     6967.05(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   0.50    0.19    --  -91.75  61.00  90.00   52
  2  ω    -29.00  27.00   0.50    0.05    --  -47.51  19.00  30.00  112
  3  ω    -29.00  27.00   0.50    0.05    --  -47.51  19.00 -60.00  112
  4  ω    -51.00 -26.00   0.50    0.19    --  -91.75  45.00 -90.00   50
  5  ω   -102.00 -75.00   0.50    0.19    --  -91.75   0.00 -90.00   54
  6  ω      8.00  69.00   0.50    0.05    --   47.51 -77.00  30.00  122
  7  ω    102.00 140.00   0.50    0.19    --  113.25  45.00 -30.00   76
  8  ω     97.00 140.00   0.50    0.19    --  113.25  61.00   0.00   86
  9  ω    130.00 163.00   0.50    0.19    --  113.25  30.00 -60.00   66
 10  ω    104.00 177.00   0.50    0.19    --  113.25  45.00-180.00  146
 11  ω    129.00 155.00   0.50    0.19    --  113.25 125.00 -60.00   52
 12  ω     96.00 122.00   0.50    0.19    --  113.25 125.00 -60.00   52
 13  ω    102.00 147.00   0.50    0.19    --  113.25  15.00-120.00   90
 14  ω    101.00 127.00   0.50    0.19    --  113.25  30.00 -60.00   52
 15  ω    100.00 153.00   0.50    0.19    --  113.25  15.00 -90.00  106
 16  ω    101.00 154.00   0.50    0.19    --  113.25  30.00  60.00  106
 17  ω    104.00 171.00   0.50    0.19    --  113.25  30.00  90.00  134
 18  ω    100.00 173.00   0.50    0.19    --  113.25  15.00 150.00  146
 19  ω     57.00  83.00   0.50    0.05    --   47.51-125.00 -90.00   52
 20  ω     45.00  70.00   0.50    0.19    --  113.25-125.00-150.00   50
 21  ω     78.00 111.00   0.50    0.19    --  113.25-125.00-150.00   66
 22  ω     71.00 106.00   0.50    0.19    --  113.25 -94.00-180.00   70
 23  ω     76.00 102.00   0.50    0.19    --  113.25 -94.00-120.00   52
 24  ω     52.00 106.00   0.50    0.19    --  113.25 -94.00 -60.00  108
 25  ω     48.00 106.00   0.50    0.19    --  113.25 -99.00 -19.35  116
 26  ω     42.00  72.00   0.50    0.19    --  113.25 -94.00-150.00   60
 27  ω     47.00 102.00   0.50    0.19    --  113.25 -94.00  30.00  110
 28  ω     78.00 104.00   0.50    0.19    --  113.25 -94.00  60.00   52
 29  ω     46.00  74.00   0.50    0.19    --  113.25 -94.00  60.00   56
 30  ω     43.00 106.00   0.50    0.19    --  113.25 -94.00 120.00  126
 31  ω     44.00  73.00   0.50    0.19    --  113.25 -94.00   0.00   58
 32  ω     77.00 103.00   0.50    0.19    --  113.25 -94.00   0.00   52
 33  ω     80.00 105.00   0.50    0.19    --  113.25 -94.00-150.00   50
 34  ω     42.00  68.00   0.50    0.19    --  113.25 -94.00-120.00   52
 35  ω     49.00  97.00   0.50    0.19    --  113.25 -94.00 -90.00   96
 36  ω     56.00  99.00   0.50    0.19    --  113.25 -94.00  90.00   86
 37  ω     43.00  99.00   0.50    0.19    --  113.25 -77.00 120.00  112
 38  ω     42.00  71.00   0.50    0.19    --  113.25 -61.00  60.00   58
 39  ω     46.00  72.00   0.50    0.19    --  113.25 -77.00 -30.00   52
 40  ω     42.00  69.00   0.50    0.19    --  113.25 -61.00 -90.00   54
 41  ω     42.00  67.00   0.50    0.19    --  113.25 -61.00-150.00   50
 42  ω     53.00  79.00   0.50    0.19    --  113.25 -77.00-120.00   52
 43  ω     42.00  68.00   0.50    0.19    --  113.25 -61.00 120.00   52
 44  ω   -120.00 -41.00   0.50    0.05    --  -47.51 -38.00  60.00  158
 45  ω   -116.00 -36.00   0.50    0.05    --  -47.51 -57.00 150.00  160
 46  ω    -83.00 -16.00   0.50    0.05    --  -47.51 125.00-150.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130105000
_diffrn_orient_matrix_UB_12      -0.0780041000
_diffrn_orient_matrix_UB_13      0.0260264000
_diffrn_orient_matrix_UB_21      -0.0434383000
_diffrn_orient_matrix_UB_22      -0.1072258000
_diffrn_orient_matrix_UB_23      -0.0200399000
_diffrn_orient_matrix_UB_31      0.1274189000
_diffrn_orient_matrix_UB_32      0.0274912000
_diffrn_orient_matrix_UB_33      -0.0041423000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            28401
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.878
_diffrn_reflns_theta_min         4.323
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.164
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (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 light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_description       block
_exptl_crystal_F_000             4776
_exptl_crystal_recrystallization_method 'From reaction'
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Flack x determined using 1601 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0162(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0239
_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)+(0.0314P)²+49.3217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                3311
_reflns_number_total             3339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03474k2.cif
_cod_data_source_block           sb01-05-eu2-xrd-100k_abs
_cod_depositor_comments
'Adding full bibliography for 7718068--7718078.cif.'
_cod_original_cell_volume        6967.05(15)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7718073
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Eu C36 Br12 O6 N4'
_chemical_oxdiff_usercomment     'clear needle in oil at 100K'
_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.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
1.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
Eu1 Eu 0.666667 0.333333 0.52434(2) 0.01918(14) Uani 1 3 d S T P . .
Br1 Br 0.51186(7) 0.55323(7) 0.52886(2) 0.02472(17) Uani 1 1 d . . . . .
Br2 Br 0.58268(8) 0.81091(7) 0.49923(2) 0.03084(19) Uani 1 1 d . . . . .
Br3 Br 0.75626(8) 0.89942(7) 0.44159(2) 0.03098(19) Uani 1 1 d . . . . .
Br4 Br 0.83098(6) 0.71599(7) 0.41173(2) 0.02601(17) Uani 1 1 d . . . . .
O1 O 0.6086(4) 0.4257(4) 0.49357(10) 0.0234(10) Uani 1 1 d . . . . .
O2 O 0.7572(5) 0.5033(5) 0.44845(11) 0.0286(10) Uani 1 1 d . . . . .
H2 H 0.758264 0.459935 0.461559 0.043 Uiso 1 1 calc R U . . .
N1 N 0.666667 0.333333 0.5793(3) 0.035(2) Uani 1 3 d S T P . .
N2 N 0.7813(6) 0.5330(6) 0.54650(13) 0.0286(12) Uani 1 1 d . . . . .
C1 C 0.6659(8) 0.4395(8) 0.58934(16) 0.0373(17) Uani 1 1 d . . . . .
H1A H 0.685756 0.450897 0.610050 0.045 Uiso 1 1 calc R U . . .
H1B H 0.585722 0.427441 0.587118 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7508(7) 0.5485(8) 0.57334(18) 0.0316(16) Uani 1 1 d . . . . .
C3 C 0.7919(7) 0.6611(8) 0.58450(18) 0.0346(17) Uani 1 1 d . . . . .
H3 H 0.769526 0.671083 0.603233 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8655(7) 0.7580(8) 0.5680(2) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.894046 0.835224 0.575184 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8970(7) 0.7407(7) 0.5405(2) 0.0352(18) Uani 1 1 d . . . . .
H5 H 0.947272 0.805524 0.528730 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8538(7) 0.6280(8) 0.53113(17) 0.0306(16) Uani 1 1 d . . . . .
H6 H 0.876561 0.616473 0.512586 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6396(6) 0.5311(6) 0.48304(15) 0.0209(12) Uani 1 1 d . . . . .
C8 C 0.6025(6) 0.6055(6) 0.49487(15) 0.0206(13) Uani 1 1 d . . . . .
C9 C 0.6352(6) 0.7141(6) 0.48251(15) 0.0229(13) Uani 1 1 d . . . . .
C10 C 0.7049(6) 0.7497(6) 0.45793(16) 0.0226(13) Uani 1 1 d . . . . .
C11 C 0.7437(6) 0.6764(6) 0.44642(15) 0.0214(13) Uani 1 1 d . . . . .
C12 C 0.7149(6) 0.5712(6) 0.45906(16) 0.0233(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 -11 0.0249
-6 7 -12 0.0399
-6 -2 13 0.0452
7 -7 10 0.0309
6 -5 -20 0.0625
6 1 15 0.0341
-6 5 20 0.0322
-4 -3 -19 0.0588
5 3 4 0.0271
2 -8 -10 0.0477
-4 -4 -5 0.0527
-8 6 8 0.0336
-1 7 9 0.0210
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
O1 Eu1 O1 83.63(19) 3_665 2_655 ?
O1 Eu1 O1 83.63(19) 3_665 . ?
O1 Eu1 O1 83.63(19) 2_655 . ?
O1 Eu1 N1 129.66(13) 3_665 . ?
O1 Eu1 N1 129.65(13) . . ?
O1 Eu1 N1 129.66(13) 2_655 . ?
O1 Eu1 N2 86.6(2) 3_665 . ?
O1 Eu1 N2 164.5(2) 2_655 . ?
O1 Eu1 N2 164.5(2) . 3_665 ?
O1 Eu1 N2 83.4(2) . . ?
O1 Eu1 N2 86.6(2) . 2_655 ?
O1 Eu1 N2 83.4(2) 2_655 2_655 ?
O1 Eu1 N2 86.6(2) 2_655 3_665 ?
O1 Eu1 N2 164.5(2) 3_665 2_655 ?
O1 Eu1 N2 83.4(2) 3_665 3_665 ?
N2 Eu1 N1 65.68(16) 2_655 . ?
N2 Eu1 N1 65.68(16) 3_665 . ?
N2 Eu1 N1 65.68(16) . . ?
N2 Eu1 N2 104.22(18) . 2_655 ?
N2 Eu1 N2 104.22(18) 3_665 . ?
N2 Eu1 N2 104.22(18) 3_665 2_655 ?
C7 O1 Eu1 142.2(5) . . ?
C12 O2 H2 109.5 . . ?
C1 N1 Eu1 108.5(6) 2_655 . ?
C1 N1 Eu1 108.5(6) 3_665 . ?
C1 N1 Eu1 108.5(6) . . ?
C1 N1 C1 110.5(5) 2_655 . ?
C1 N1 C1 110.5(5) 3_665 . ?
C1 N1 C1 110.5(5) 3_665 2_655 ?
C2 N2 Eu1 117.9(6) . . ?
C6 N2 Eu1 122.2(5) . . ?
C6 N2 C2 118.6(7) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.1(7) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 116.6(7) . . ?
N2 C2 C3 120.9(8) . . ?
C3 C2 C1 122.4(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(8) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.8(7) . . ?
N2 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O1 C7 C8 123.4(6) . . ?
O1 C7 C12 118.4(7) . . ?
C8 C7 C12 118.2(7) . . ?
C7 C8 Br1 116.7(5) . . ?
C9 C8 Br1 122.2(5) . . ?
C9 C8 C7 121.0(7) . . ?
C8 C9 Br2 119.4(5) . . ?
C10 C9 Br2 120.8(6) . . ?
C10 C9 C8 119.9(7) . . ?
C9 C10 Br3 120.9(6) . . ?
C9 C10 C11 119.1(7) . . ?
C11 C10 Br3 119.9(5) . . ?
C10 C11 Br4 121.0(5) . . ?
C12 C11 Br4 117.8(5) . . ?
C12 C11 C10 121.2(6) . . ?
O2 C12 C7 118.9(7) . . ?
O2 C12 C11 120.6(6) . . ?
C11 C12 C7 120.4(7) . . ?
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
Eu1 O1 2.244(5) 3_665 ?
Eu1 O1 2.244(5) 2_655 ?
Eu1 O1 2.244(5) . ?
Eu1 N1 2.558(12) . ?
Eu1 N2 2.504(7) . ?
Eu1 N2 2.504(7) 2_655 ?
Eu1 N2 2.504(6) 3_665 ?
Br1 C8 1.891(7) . ?
Br2 C9 1.893(7) . ?
Br3 C10 1.892(7) . ?
Br4 C11 1.896(7) . ?
O1 C7 1.327(9) . ?
O2 H2 0.8400 . ?
O2 C12 1.359(9) . ?
N1 C1 1.477(9) 2_655 ?
N1 C1 1.477(9) . ?
N1 C1 1.477(9) 3_665 ?
N2 C2 1.358(10) . ?
N2 C6 1.338(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.501(13) . ?
C2 C3 1.397(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(10) . ?
C7 C12 1.408(8) . ?
C8 C9 1.393(10) . ?
C9 C10 1.392(8) . ?
C10 C11 1.403(10) . ?
C11 C12 1.370(10) . ?
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
Eu1 O1 C7 C8 -92.5(9) . . . . ?
Eu1 O1 C7 C12 86.5(8) . . . . ?
Eu1 N1 C1 C2 -44.7(7) . . . . ?
Eu1 N2 C2 C1 10.9(9) . . . . ?
Eu1 N2 C2 C3 -165.6(6) . . . . ?
Eu1 N2 C6 C5 164.7(6) . . . . ?
Br1 C8 C9 Br2 -2.5(9) . . . . ?
Br1 C8 C9 C10 178.2(5) . . . . ?
Br2 C9 C10 Br3 3.4(7) . . . . ?
Br2 C9 C10 C11 179.0(6) . . . . ?
Br3 C10 C11 Br4 -8.1(8) . . . . ?
Br3 C10 C11 C12 175.2(5) . . . . ?
Br4 C11 C12 O2 6.1(9) . . . . ?
Br4 C11 C12 C7 -173.0(5) . . . . ?
O1 C7 C8 Br1 3.9(9) . . . . ?
O1 C7 C8 C9 -178.3(6) . . . . ?
O1 C7 C12 O2 -3.0(9) . . . . ?
O1 C7 C12 C11 176.1(7) . . . . ?
N1 C1 C2 N2 24.2(10) . . . . ?
N1 C1 C2 C3 -159.4(7) . . . . ?
N2 C2 C3 C4 -0.5(12) . . . . ?
C1 N1 C1 C2 -163.4(7) 2_655 . . . ?
C1 N1 C1 C2 74.0(12) 3_665 . . . ?
C1 C2 C3 C4 -176.8(8) . . . . ?
C2 N2 C6 C5 -1.8(11) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C3 C4 C5 C6 -0.1(13) . . . . ?
C4 C5 C6 N2 1.1(12) . . . . ?
C6 N2 C2 C1 177.9(7) . . . . ?
C6 N2 C2 C3 1.4(11) . . . . ?
C7 C8 C9 Br2 179.9(5) . . . . ?
C7 C8 C9 C10 0.5(10) . . . . ?
C8 C7 C12 O2 176.0(7) . . . . ?
C8 C7 C12 C11 -4.8(9) . . . . ?
C8 C9 C10 Br3 -177.3(6) . . . . ?
C8 C9 C10 C11 -1.7(8) . . . . ?
C9 C10 C11 Br4 176.3(5) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C10 C11 C12 O2 -177.1(7) . . . . ?
C10 C11 C12 C7 3.8(10) . . . . ?
C12 C7 C8 Br1 -175.1(5) . . . . ?
C12 C7 C8 C9 2.7(10) . . . . ?
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
6.7303 0.3654 -10.6567 -0.3934 -0.1180 0.9118
-6.4493 7.0491 -12.1729 -0.7828 -0.2317 -0.5776
-5.6502 -1.6910 13.1341 0.5472 0.1635 -0.8208
7.1526 -6.7452 10.2555 0.7000 0.2070 0.6835
6.1053 -5.0210 -19.5388 -0.1963 0.6647 0.7208
5.5726 1.4252 15.0444 0.2079 -0.6964 0.6869
-6.0470 5.0350 19.6911 0.1984 -0.6718 -0.7136
-3.8962 -2.6084 -19.3395 -0.2492 0.8365 -0.4880
4.9839 3.4307 3.7906 -0.2338 -0.6603 0.7137
2.2033 -7.8336 -9.6505 0.3312 0.9377 0.1054
-4.0283 -4.3788 -5.0091 0.2636 0.7449 -0.6129
-7.6637 6.3904 8.3024 -0.1827 -0.5187 -0.8352
-0.5349 7.3077 8.8912 -0.3317 -0.9385 0.0959
