#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:51:18 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568125.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_1568125
loop_
_publ_author_name
'Yu, Gang'
'Liu, Huanyu'
'Yan, Wenchao'
'Guo, Ruoyao'
'Wu, Aoben'
'Zhao, Zifeng'
'Liu, Zhiwei'
'Bian, Zuqiang'
_publ_section_title
;
 4f → 3d sensitization: a luminescent
 EuII-MnII heteronuclear complex with a near-unity
 quantum yield.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              625
_journal_page_last               631
_journal_paper_doi               10.1039/d2mh01123a
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            'C20.65 H45.3 Br4 Eu Mn N2 O8'
_chemical_formula_weight         976.23
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.602(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7005(10)
_cell_length_b                   11.9358(4)
_cell_length_c                   16.9034(8)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.5930
_cell_measurement_theta_min      2.5030
_cell_volume                     3193.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20114
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.543
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       block
_exptl_crystal_F_000             1901
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.835
_refine_diff_density_min         -3.251
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0176P)²+127.4687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4740
_reflns_number_total             5639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2mh01123a2.cif
_cod_data_source_block           3_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1568124--1568127.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20.65 H45.30 Br4 Eu Mn N2 O8'
_cod_database_code               1568125
_shelx_shelxl_version_number     2014/7
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.798
_oxdiff_exptl_absorpt_empirical_full_max 1.741
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.45785(3) 0.75878(4) 0.71748(3) 0.01682(15) Uani 1 1 d . . . . .
O1A O 0.3078(11) 0.7987(18) 0.7528(11) 0.038(4) Uani 0.552(18) 1 d D U P A 1
O1B O 0.3085(14) 0.736(2) 0.7517(14) 0.038(4) Uani 0.448(18) 1 d D U P A 2
O2 O 0.3066(5) 0.7956(7) 0.5963(5) 0.0323(19) Uani 1 1 d . U . . .
O3 O 0.5801(5) 0.8428(6) 0.6600(5) 0.0241(17) Uani 1 1 d . U . . .
O4 O 0.5808(5) 0.8928(7) 0.8174(5) 0.0298(18) Uani 1 1 d . U . . .
O5 O 0.4455(5) 0.5770(7) 0.8104(5) 0.0283(18) Uani 1 1 d . U . . .
O6 O 0.4128(5) 0.5535(6) 0.6428(5) 0.0252(17) Uani 1 1 d . U . . .
O7A O 0.4233(13) 0.9697(19) 0.7094(18) 0.026(5) Uani 0.65(3) 1 d D U P A 1
H7C H 0.4702 1.0096 0.7416 0.031 Uiso 0.65(3) 1 calc R U P A 1
O7B O 0.439(3) 0.992(4) 0.703(4) 0.026(5) Uani 0.35(3) 1 d D U P A 2
H7D H 0.4844 1.0290 0.7409 0.031 Uiso 0.35(3) 1 calc R U P A 2
O8 O 0.5926(5) 0.6315(7) 0.7691(5) 0.0289(18) Uani 1 1 d . U . . .
H8 H 0.5942 0.5930 0.8174 0.035 Uiso 1 1 calc R U . . .
N1 N 0.4588(6) 0.7932(8) 0.8883(6) 0.029(2) Uani 1 1 d . U . . .
N2 N 0.4399(6) 0.7388(8) 0.5448(5) 0.024(2) Uani 1 1 d . U . . .
C1A C 0.3849(17) 0.842(3) 0.896(2) 0.036(6) Uani 0.552(18) 1 d D U P A 1
H1AA H 0.3845 0.9214 0.8843 0.043 Uiso 0.552(18) 1 calc R U P A 1
H1AB H 0.3845 0.8331 0.9531 0.043 Uiso 0.552(18) 1 calc R U P A 1
C1B C 0.366(2) 0.802(3) 0.892(2) 0.036(6) Uani 0.448(18) 1 d D U P A 2
H1BA H 0.3512 0.7320 0.9126 0.043 Uiso 0.448(18) 1 calc R U P A 2
H1BB H 0.3638 0.8609 0.9306 0.043 Uiso 0.448(18) 1 calc R U P A 2
C2A C 0.3073(18) 0.788(3) 0.8373(14) 0.058(7) Uani 0.552(18) 1 d D U P A 1
H2AA H 0.3058 0.7095 0.8513 0.070 Uiso 0.552(18) 1 calc R U P A 1
H2AB H 0.2572 0.8239 0.8429 0.070 Uiso 0.552(18) 1 calc R U P A 1
C2B C 0.304(2) 0.827(3) 0.807(2) 0.058(7) Uani 0.448(18) 1 d D U P A 2
H2BA H 0.2473 0.8327 0.8105 0.070 Uiso 0.448(18) 1 calc R U P A 2
H2BB H 0.3180 0.8974 0.7859 0.070 Uiso 0.448(18) 1 calc R U P A 2
C3A C 0.237(2) 0.744(3) 0.695(2) 0.051(8) Uani 0.552(18) 1 d D U P A 1
H3AA H 0.1864 0.7614 0.7096 0.061 Uiso 0.552(18) 1 calc R U P A 1
H3AB H 0.2454 0.6639 0.6991 0.061 Uiso 0.552(18) 1 calc R U P A 1
C3B C 0.238(3) 0.719(4) 0.678(2) 0.051(8) Uani 0.448(18) 1 d D U P A 2
H3BA H 0.1863 0.7142 0.6926 0.061 Uiso 0.448(18) 1 calc R U P A 2
H3BB H 0.2444 0.6492 0.6514 0.061 Uiso 0.448(18) 1 calc R U P A 2
C4A C 0.226(4) 0.783(3) 0.607(2) 0.042(7) Uani 0.552(18) 1 d D U P A 1
H4AA H 0.1925 0.7292 0.5678 0.051 Uiso 0.552(18) 1 calc R U P A 1
H4AB H 0.1964 0.8545 0.5973 0.051 Uiso 0.552(18) 1 calc R U P A 1
C4B C 0.229(5) 0.814(4) 0.616(3) 0.042(7) Uani 0.448(18) 1 d D . P A 2
H4BA H 0.1792 0.8061 0.5672 0.051 Uiso 0.448(18) 1 calc R U P A 2
H4BB H 0.2283 0.8870 0.6413 0.051 Uiso 0.448(18) 1 calc R U P A 2
C5 C 0.2998(9) 0.8299(13) 0.5126(8) 0.045(4) Uani 1 1 d . . . . .
H5A H 0.2731 0.9029 0.5009 0.055 Uiso 1 1 calc R U . . .
H5B H 0.2655 0.7767 0.4726 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3863(9) 0.8349(11) 0.5059(7) 0.038(3) Uani 1 1 d . . . . .
H6A H 0.3820 0.8381 0.4473 0.046 Uiso 1 1 calc R U . . .
H6B H 0.4134 0.9033 0.5320 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5224(8) 0.7475(11) 0.5312(8) 0.034(3) Uani 1 1 d . . . . .
H7A H 0.5134 0.7528 0.4718 0.041 Uiso 1 1 calc R U . . .
H7B H 0.5543 0.6796 0.5514 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5741(8) 0.8476(10) 0.5745(8) 0.034(3) Uani 1 1 d . . . . .
H8A H 0.6300 0.8450 0.5687 0.041 Uiso 1 1 calc R U . . .
H8B H 0.5469 0.9167 0.5497 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6348(8) 0.9298(11) 0.7059(8) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.6066 1.0018 0.6940 0.043 Uiso 1 1 calc R U . . .
H9B H 0.6858 0.9332 0.6901 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6565(8) 0.9031(11) 0.7966(8) 0.037(3) Uani 1 1 d . . . . .
H10A H 0.6881 0.8336 0.8089 0.045 Uiso 1 1 calc R U . . .
H10B H 0.6914 0.9622 0.8296 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5978(10) 0.8823(13) 0.9046(8) 0.053(4) Uani 1 1 d . . . . .
H11A H 0.6338 0.9436 0.9330 0.063 Uiso 1 1 calc R U . . .
H11B H 0.6275 0.8126 0.9238 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5186(11) 0.8840(10) 0.9249(8) 0.048(4) Uani 1 1 d . . . . .
H12A H 0.4906 0.9550 0.9065 0.058 Uiso 1 1 calc R U . . .
H12B H 0.5324 0.8808 0.9851 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4892(8) 0.6877(10) 0.9338(7) 0.028(3) Uani 1 1 d . . . . .
H13A H 0.4851 0.6942 0.9896 0.034 Uiso 1 1 calc R U . . .
H13B H 0.5485 0.6785 0.9394 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4425(8) 0.5850(11) 0.8936(7) 0.032(3) Uani 1 1 d . . . . .
H14A H 0.4681 0.5191 0.9252 0.039 Uiso 1 1 calc R U . . .
H14B H 0.3842 0.5892 0.8928 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4053(8) 0.4779(10) 0.7702(8) 0.031(3) Uani 1 1 d . . . . .
H15A H 0.3445 0.4868 0.7533 0.037 Uiso 1 1 calc R U . . .
H15B H 0.4208 0.4150 0.8084 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4320(8) 0.4560(9) 0.6957(8) 0.032(3) Uani 1 1 d . . . . .
H16A H 0.4922 0.4407 0.7128 0.038 Uiso 1 1 calc R U . . .
H16B H 0.4022 0.3913 0.6656 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4357(8) 0.5358(9) 0.5695(7) 0.028(3) Uani 1 1 d . . . . .
H17A H 0.4126 0.4652 0.5436 0.033 Uiso 1 1 calc R U . . .
H17B H 0.4967 0.5328 0.5837 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4016(8) 0.6300(10) 0.5108(7) 0.031(3) Uani 1 1 d . . . . .
H18A H 0.4122 0.6154 0.4586 0.037 Uiso 1 1 calc R U . . .
H18B H 0.3409 0.6342 0.4992 0.037 Uiso 1 1 calc R U . . .
C19A C 0.3549(15) 1.0459(19) 0.6711(15) 0.034(6) Uani 0.65(3) 1 d D . P A 1
H19A H 0.3357 1.0804 0.7139 0.040 Uiso 0.65(3) 1 calc R U P A 1
H19B H 0.3079 1.0051 0.6334 0.040 Uiso 0.65(3) 1 calc R U P A 1
C19B C 0.378(3) 1.070(4) 0.652(3) 0.034(6) Uani 0.35(3) 1 d D . P A 2
H19C H 0.3942 1.0900 0.6038 0.050 Uiso 0.35(3) 1 calc R U P A 2
H19D H 0.3765 1.1358 0.6836 0.050 Uiso 0.35(3) 1 calc R U P A 2
H19E H 0.3235 1.0353 0.6337 0.050 Uiso 0.35(3) 1 calc R U P A 2
C20A C 0.3841(19) 1.135(2) 0.6238(15) 0.062(9) Uani 0.65(3) 1 d D . P A 1
H20A H 0.4043 1.1005 0.5824 0.093 Uiso 0.65(3) 1 calc R U P A 1
H20B H 0.4289 1.1775 0.6617 0.093 Uiso 0.65(3) 1 calc R U P A 1
H20C H 0.3378 1.1839 0.5969 0.093 Uiso 0.65(3) 1 calc R U P A 1
C21 C 0.6644(8) 0.6045(10) 0.7441(9) 0.037(3) Uani 1 1 d . . . . .
H21A H 0.6707 0.6598 0.7053 0.055 Uiso 1 1 calc R U . . .
H21B H 0.6564 0.5321 0.7180 0.055 Uiso 1 1 calc R U . . .
H21C H 0.7141 0.6034 0.7922 0.055 Uiso 1 1 calc R U . . .
Br1 Br 0.75129(9) 0.14575(13) 0.95540(9) 0.0447(4) Uani 1 1 d . . . . .
Br2 Br 0.64445(11) 0.44452(13) 0.92606(10) 0.0544(4) Uani 1 1 d . . . . .
Br3 Br 0.49417(11) 0.18041(14) 0.85117(11) 0.0562(4) Uani 1 1 d . . . . .
Br4 Br 0.63472(10) 0.27091(14) 0.71717(9) 0.0488(4) Uani 1 1 d . . . . .
Mn1 Mn 0.63363(10) 0.25769(14) 0.86125(10) 0.0222(4) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7A Eu1 O8 137.5(5) . . ?
O7A Eu1 O3 78.5(6) . . ?
O8 Eu1 O3 70.7(2) . . ?
O7A Eu1 O4 64.6(5) . . ?
O8 Eu1 O4 74.7(3) . . ?
O3 Eu1 O4 60.1(2) . . ?
O7A Eu1 O5 138.8(7) . . ?
O8 Eu1 O5 64.0(2) . . ?
O3 Eu1 O5 134.7(2) . . ?
O4 Eu1 O5 106.9(2) . . ?
O7A Eu1 O2 70.4(6) . . ?
O8 Eu1 O2 146.3(3) . . ?
O3 Eu1 O2 107.0(2) . . ?
O4 Eu1 O2 134.8(2) . . ?
O5 Eu1 O2 109.8(3) . . ?
O8 Eu1 O1B 127.8(6) . . ?
O3 Eu1 O1B 161.4(6) . . ?
O4 Eu1 O1B 118.9(5) . . ?
O5 Eu1 O1B 63.8(6) . . ?
O2 Eu1 O1B 59.3(5) . . ?
O7A Eu1 O6 145.3(6) . . ?
O8 Eu1 O6 73.5(2) . . ?
O3 Eu1 O6 107.0(2) . . ?
O4 Eu1 O6 148.2(2) . . ?
O5 Eu1 O6 59.7(2) . . ?
O2 Eu1 O6 75.3(2) . . ?
O1B Eu1 O6 82.8(5) . . ?
O8 Eu1 O7B 131.5(9) . . ?
O3 Eu1 O7B 71.1(11) . . ?
O4 Eu1 O7B 60.7(10) . . ?
O5 Eu1 O7B 144.6(13) . . ?
O2 Eu1 O7B 74.0(10) . . ?
O1B Eu1 O7B 92.1(11) . . ?
O6 Eu1 O7B 147.0(11) . . ?
O7A Eu1 O1A 69.1(7) . . ?
O8 Eu1 O1A 139.5(4) . . ?
O3 Eu1 O1A 147.2(5) . . ?
O4 Eu1 O1A 108.5(5) . . ?
O5 Eu1 O1A 77.0(4) . . ?
O2 Eu1 O1A 57.0(4) . . ?
O6 Eu1 O1A 96.7(5) . . ?
O7A Eu1 N2 94.5(7) . . ?
O8 Eu1 N2 95.2(3) . . ?
O3 Eu1 N2 60.6(2) . . ?
O4 Eu1 N2 119.8(3) . . ?
O5 Eu1 N2 121.4(3) . . ?
O2 Eu1 N2 58.3(2) . . ?
O1B Eu1 N2 113.7(5) . . ?
O6 Eu1 N2 62.0(2) . . ?
O7B Eu1 N2 91.2(13) . . ?
O1A Eu1 N2 115.2(4) . . ?
O7A Eu1 N1 81.1(7) . . ?
O8 Eu1 N1 91.1(3) . . ?
O3 Eu1 N1 122.4(3) . . ?
O4 Eu1 N1 62.4(3) . . ?
O5 Eu1 N1 61.2(3) . . ?
O2 Eu1 N1 115.6(3) . . ?
O1B Eu1 N1 61.5(5) . . ?
O6 Eu1 N1 119.7(3) . . ?
O7B Eu1 N1 85.0(13) . . ?
O1A Eu1 N1 59.0(4) . . ?
N2 Eu1 N1 173.6(3) . . ?
C3A O1A C2A 112(2) . . ?
C3A O1A Eu1 112(2) . . ?
C2A O1A Eu1 119.1(16) . . ?
C3B O1B C2B 118(3) . . ?
C3B O1B Eu1 112(3) . . ?
C2B O1B Eu1 107(2) . . ?
C4A O2 C5 112.1(17) . . ?
C5 O2 C4B 112(2) . . ?
C4A O2 Eu1 124.8(16) . . ?
C5 O2 Eu1 123.1(7) . . ?
C4B O2 Eu1 122(2) . . ?
C8 O3 C9 110.3(9) . . ?
C8 O3 Eu1 124.2(7) . . ?
C9 O3 Eu1 119.7(7) . . ?
C11 O4 C10 111.4(10) . . ?
C11 O4 Eu1 117.1(7) . . ?
C10 O4 Eu1 116.9(7) . . ?
C15 O5 C14 111.6(9) . . ?
C15 O5 Eu1 119.8(6) . . ?
C14 O5 Eu1 123.2(7) . . ?
C17 O6 C16 110.6(8) . . ?
C17 O6 Eu1 114.9(6) . . ?
C16 O6 Eu1 117.5(6) . . ?
C19A O7A Eu1 140.6(16) . . ?
C19A O7A H7C 109.7 . . ?
Eu1 O7A H7C 109.7 . . ?
C19B O7B Eu1 137(4) . . ?
C19B O7B H7D 111.7 . . ?
Eu1 O7B H7D 111.7 . . ?
C21 O8 Eu1 138.1(7) . . ?
C21 O8 H8 111.0 . . ?
Eu1 O8 H8 111.0 . . ?
C1A N1 C12 98.9(14) . . ?
C1A N1 C13 117.9(15) . . ?
C12 N1 C13 109.5(9) . . ?
C12 N1 C1B 118.7(17) . . ?
C13 N1 C1B 102.4(15) . . ?
C1A N1 Eu1 115.1(13) . . ?
C12 N1 Eu1 108.0(7) . . ?
C13 N1 Eu1 106.7(6) . . ?
C1B N1 Eu1 110.8(14) . . ?
C6 N2 C18 112.5(9) . . ?
C6 N2 C7 110.0(10) . . ?
C18 N2 C7 108.2(9) . . ?
C6 N2 Eu1 104.0(6) . . ?
C18 N2 Eu1 111.2(7) . . ?
C7 N2 Eu1 110.9(7) . . ?
N1 C1A C2A 111(2) . . ?
N1 C1A H1AA 109.4 . . ?
C2A C1A H1AA 109.4 . . ?
N1 C1A H1AB 109.4 . . ?
C2A C1A H1AB 109.4 . . ?
H1AA C1A H1AB 108.0 . . ?
C2B C1B N1 111(3) . . ?
C2B C1B H1BA 109.3 . . ?
N1 C1B H1BA 109.3 . . ?
C2B C1B H1BB 109.3 . . ?
N1 C1B H1BB 109.3 . . ?
H1BA C1B H1BB 108.0 . . ?
O1A C2A C1A 110(2) . . ?
O1A C2A H2AA 109.6 . . ?
C1A C2A H2AA 109.6 . . ?
O1A C2A H2AB 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.2 . . ?
O1B C2B C1B 108(3) . . ?
O1B C2B H2BA 110.2 . . ?
C1B C2B H2BA 110.2 . . ?
O1B C2B H2BB 110.2 . . ?
C1B C2B H2BB 110.2 . . ?
H2BA C2B H2BB 108.5 . . ?
O1A C3A C4A 110(3) . . ?
O1A C3A H3AA 109.6 . . ?
C4A C3A H3AA 109.6 . . ?
O1A C3A H3AB 109.6 . . ?
C4A C3A H3AB 109.6 . . ?
H3AA C3A H3AB 108.1 . . ?
O1B C3B C4B 112(4) . . ?
O1B C3B H3BA 109.3 . . ?
C4B C3B H3BA 109.3 . . ?
O1B C3B H3BB 109.3 . . ?
C4B C3B H3BB 109.3 . . ?
H3BA C3B H3BB 108.0 . . ?
O2 C4A C3A 110(4) . . ?
O2 C4A H4AA 109.7 . . ?
C3A C4A H4AA 109.7 . . ?
O2 C4A H4AB 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
O2 C4B C3B 98(4) . . ?
O2 C4B H4BA 112.1 . . ?
C3B C4B H4BA 112.1 . . ?
O2 C4B H4BB 112.1 . . ?
C3B C4B H4BB 112.1 . . ?
H4BA C4B H4BB 109.7 . . ?
O2 C5 C6 108.2(10) . . ?
O2 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N2 C6 C5 113.7(11) . . ?
N2 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C8 113.5(10) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O3 C8 C7 107.7(9) . . ?
O3 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
O3 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
O3 C9 C10 107.7(10) . . ?
O3 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O3 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O4 C10 C9 109.2(10) . . ?
O4 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O4 C11 C12 110.2(12) . . ?
O4 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O4 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 N1 115.7(11) . . ?
C11 C12 H12A 108.4 . . ?
N1 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
N1 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
N1 C13 C14 114.8(10) . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O5 C14 C13 109.0(9) . . ?
O5 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O5 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O5 C15 C16 109.1(9) . . ?
O5 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O5 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O6 C16 C15 108.4(9) . . ?
O6 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O6 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O6 C17 C18 108.4(9) . . ?
O6 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O6 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N2 C18 C17 112.2(9) . . ?
N2 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O7A C19A C20A 109.9(19) . . ?
O7A C19A H19A 109.7 . . ?
C20A C19A H19A 109.7 . . ?
O7A C19A H19B 109.7 . . ?
C20A C19A H19B 109.7 . . ?
H19A C19A H19B 108.2 . . ?
O7B C19B H19C 109.5 . . ?
O7B C19B H19D 109.5 . . ?
H19C C19B H19D 109.5 . . ?
O7B C19B H19E 109.5 . . ?
H19C C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Br4 Mn1 Br3 105.23(8) . . ?
Br4 Mn1 Br2 111.18(8) . . ?
Br3 Mn1 Br2 107.67(8) . . ?
Br4 Mn1 Br1 114.61(8) . . ?
Br3 Mn1 Br1 112.35(8) . . ?
Br2 Mn1 Br1 105.70(8) . . ?
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 O7A 2.58(2) . ?
Eu1 O8 2.624(7) . ?
Eu1 O3 2.717(7) . ?
Eu1 O4 2.723(8) . ?
Eu1 O5 2.725(7) . ?
Eu1 O2 2.733(8) . ?
Eu1 O1B 2.75(2) . ?
Eu1 O6 2.749(7) . ?
Eu1 O7B 2.80(4) . ?
Eu1 O1A 2.797(19) . ?
Eu1 N2 2.848(9) . ?
Eu1 N1 2.912(9) . ?
O1A C3A 1.423(18) . ?
O1A C2A 1.436(18) . ?
O1B C3B 1.437(19) . ?
O1B C2B 1.451(19) . ?
O2 C4A 1.43(6) . ?
O2 C5 1.441(16) . ?
O2 C4B 1.45(8) . ?
O3 C8 1.418(14) . ?
O3 C9 1.436(14) . ?
O4 C11 1.415(15) . ?
O4 C10 1.421(15) . ?
O5 C15 1.422(14) . ?
O5 C14 1.426(13) . ?
O6 C17 1.425(13) . ?
O6 C16 1.440(14) . ?
O7A C19A 1.441(16) . ?
O7A H7C 0.9300 . ?
O7B C19B 1.447(19) . ?
O7B H7D 0.9300 . ?
O8 C21 1.428(14) . ?
O8 H8 0.9300 . ?
N1 C1A 1.41(3) . ?
N1 C12 1.470(17) . ?
N1 C13 1.479(14) . ?
N1 C1B 1.57(4) . ?
N2 C6 1.474(15) . ?
N2 C18 1.481(14) . ?
N2 C7 1.470(15) . ?
C1A C2A 1.502(19) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1B C2B 1.512(19) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3A C4A 1.513(19) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3B C4B 1.52(2) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5 C6 1.49(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.518(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.494(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.47(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.495(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.487(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.488(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19A C20A 1.503(18) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19B H19C 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Br1 Mn1 2.487(2) . ?
Br2 Mn1 2.465(2) . ?
Br3 Mn1 2.460(2) . ?
Br4 Mn1 2.446(2) . ?
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
C12 N1 C1A C2A 160(2) . . . . ?
C13 N1 C1A C2A -83(3) . . . . ?
Eu1 N1 C1A C2A 45(3) . . . . ?
C12 N1 C1B C2B 108(3) . . . . ?
C13 N1 C1B C2B -131(2) . . . . ?
Eu1 N1 C1B C2B -18(3) . . . . ?
C3A O1A C2A C1A 177(3) . . . . ?
Eu1 O1A C2A C1A 43(4) . . . . ?
N1 C1A C2A O1A -58(4) . . . . ?
C3B O1B C2B C1B 159(3) . . . . ?
Eu1 O1B C2B C1B -73(3) . . . . ?
N1 C1B C2B O1B 60(4) . . . . ?
C2A O1A C3A C4A 164(3) . . . . ?
Eu1 O1A C3A C4A -59(4) . . . . ?
C2B O1B C3B C4B 68(6) . . . . ?
Eu1 O1B C3B C4B -57(5) . . . . ?
C5 O2 C4A C3A 179(2) . . . . ?
Eu1 O2 C4A C3A -1(3) . . . . ?
O1A C3A C4A O2 39(4) . . . . ?
C5 O2 C4B C3B 150(2) . . . . ?
Eu1 O2 C4B C3B -47(4) . . . . ?
O1B C3B C4B O2 66(4) . . . . ?
C4A O2 C5 C6 -177.2(18) . . . . ?
C4B O2 C5 C6 166(2) . . . . ?
Eu1 O2 C5 C6 2.7(14) . . . . ?
C18 N2 C6 C5 56.3(13) . . . . ?
C7 N2 C6 C5 177.0(10) . . . . ?
Eu1 N2 C6 C5 -64.2(11) . . . . ?
O2 C5 C6 N2 43.5(15) . . . . ?
C6 N2 C7 C8 65.2(13) . . . . ?
C18 N2 C7 C8 -171.5(10) . . . . ?
Eu1 N2 C7 C8 -49.3(12) . . . . ?
C9 O3 C8 C7 174.8(10) . . . . ?
Eu1 O3 C8 C7 -32.2(13) . . . . ?
N2 C7 C8 O3 53.7(14) . . . . ?
C8 O3 C9 C10 -165.5(10) . . . . ?
Eu1 O3 C9 C10 40.1(12) . . . . ?
C11 O4 C10 C9 -172.2(10) . . . . ?
Eu1 O4 C10 C9 49.4(12) . . . . ?
O3 C9 C10 O4 -56.8(13) . . . . ?
C10 O4 C11 C12 173.9(11) . . . . ?
Eu1 O4 C11 C12 -47.8(14) . . . . ?
O4 C11 C12 N1 61.2(15) . . . . ?
C1A N1 C12 C11 -161.1(17) . . . . ?
C13 N1 C12 C11 75.0(13) . . . . ?
C1B N1 C12 C11 -168.0(17) . . . . ?
Eu1 N1 C12 C11 -40.9(13) . . . . ?
C1A N1 C13 C14 78.4(17) . . . . ?
C12 N1 C13 C14 -169.6(10) . . . . ?
C1B N1 C13 C14 63.5(18) . . . . ?
Eu1 N1 C13 C14 -52.9(11) . . . . ?
C15 O5 C14 C13 177.3(10) . . . . ?
Eu1 O5 C14 C13 -28.7(13) . . . . ?
N1 C13 C14 O5 56.2(13) . . . . ?
C14 O5 C15 C16 -163.1(10) . . . . ?
Eu1 O5 C15 C16 41.9(12) . . . . ?
C17 O6 C16 C15 -178.8(9) . . . . ?
Eu1 O6 C16 C15 46.5(11) . . . . ?
O5 C15 C16 O6 -56.0(13) . . . . ?
C16 O6 C17 C18 170.5(9) . . . . ?
Eu1 O6 C17 C18 -53.7(10) . . . . ?
C6 N2 C18 C17 -157.4(10) . . . . ?
C7 N2 C18 C17 80.8(12) . . . . ?
Eu1 N2 C18 C17 -41.2(11) . . . . ?
O6 C17 C18 N2 64.1(12) . . . . ?
Eu1 O7A C19A C20A -126(2) . . . . ?
