#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249621.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_7249621
loop_
_publ_author_name
'Shen, Yue'
'Jin, Jiu-Zeng'
'Yang, Zhen-Yu'
'Zhao, Jie'
'Liu, Bin-Qiu'
'Zhang, Ju-Wen'
_publ_section_title
;
 Syntheses and properties of two pH-directed types of cobalt--lanthanoid
 heterometallic complexes constructed from 2,5-dichlorobenzoate and
 1,10-phenanthroline
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              6873
_journal_page_last               6882
_journal_paper_doi               10.1039/D4CE00886C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C94 H46 Cl20 Co2 Eu2 N4 O20'
_chemical_formula_sum            'C94 H46 Cl20 Co2 Eu2 N4 O20'
_chemical_formula_weight         2682.13
_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
_audit_creation_date             2022-01-27
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2022-07-08 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6871(8)
_cell_length_b                   27.4541(16)
_cell_length_c                   14.2161(8)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.34
_cell_volume                     5104.2(5)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            37075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         1.483
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0321P)²+6.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10140
_reflns_number_total             12666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           1_CCDC10
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_database_code               7249621
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C18(H18), C36(H36), C38(H38), C42(H42), C44(H44), C47(H47), C3(H3),
 C25(H25), C27(H27), C7(H7), C15(H15), C31(H31), C2(H2), C33(H33), C37(H37),
 C19(H19), C5(H5), C41(H41), C43(H43), C11(H11), C45(H45), C23(H23)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.58017(2) 0.43800(2) 0.52300(2) 0.02482(5) Uani 1 1 d . . . . .
Co1 Co 0.74162(4) 0.31520(2) 0.61407(4) 0.04104(13) Uani 1 1 d . . . . .
Cl03 Cl 0.80642(9) 0.41031(5) 0.93583(10) 0.0676(3) Uani 1 1 d . . . . .
Cl04 Cl 0.89028(10) 0.50659(5) 0.57536(13) 0.0836(4) Uani 1 1 d . . . . .
Cl05 Cl 0.45965(11) 0.51576(6) 0.83986(11) 0.0814(4) Uani 1 1 d . . . . .
Cl06 Cl 0.16909(10) 0.34726(6) 0.29429(12) 0.0839(4) Uani 1 1 d . . . . .
Cl07 Cl 0.48083(13) 0.19918(5) 0.54823(14) 0.0945(5) Uani 1 1 d . . . . .
Cl08 Cl 0.80256(15) 0.70705(5) 0.36850(14) 0.0954(5) Uani 1 1 d . . . . .
Cl09 Cl 0.87122(13) 0.29414(6) 0.34444(16) 0.1017(6) Uani 1 1 d . . . . .
Cl0A Cl 0.80252(14) 0.51415(7) 0.23955(13) 0.1006(6) Uani 1 1 d . . . . .
Cl0B Cl 0.92125(12) 0.54648(10) 0.89841(16) 0.1341(9) Uani 1 1 d . . . . .
Cl0C Cl 0.35068(15) 0.36149(12) 0.87509(19) 0.1679(13) Uani 1 1 d . . . . .
O1 O 0.55520(19) 0.51006(9) 0.60634(18) 0.0379(6) Uani 1 1 d . . . . .
O4 O 0.6716(2) 0.50217(9) 0.4780(2) 0.0454(7) Uani 1 1 d . . . . .
O6 O 0.5841(2) 0.57169(9) 0.4559(3) 0.0497(8) Uani 1 1 d . . . . .
O8 O 0.6912(2) 0.33809(11) 0.7265(2) 0.0517(7) Uani 1 1 d . . . . .
O10 O 0.6075(2) 0.28238(10) 0.5473(2) 0.0529(7) Uani 1 1 d . . . . .
O5 O 0.5444(2) 0.35492(10) 0.5108(3) 0.0584(9) Uani 1 1 d . . . . .
O3 O 0.6555(2) 0.41578(11) 0.6865(2) 0.0479(7) Uani 1 1 d . . . . .
O7 O 0.7264(2) 0.40209(10) 0.4980(2) 0.0456(7) Uani 1 1 d . . . . .
O2 O 0.4875(2) 0.57295(10) 0.6558(2) 0.0528(8) Uani 1 1 d . . . . .
O9 O 0.7873(2) 0.32898(11) 0.4941(2) 0.0548(8) Uani 1 1 d . . . . .
N1 N 0.8215(3) 0.25041(12) 0.6514(3) 0.0459(8) Uani 1 1 d . . . . .
N2 N 0.8877(3) 0.34071(14) 0.7051(3) 0.0527(9) Uani 1 1 d . . . . .
C1 C 0.6217(3) 0.53306(13) 0.7741(3) 0.0353(8) Uani 1 1 d . . . . .
C4 C 0.6587(3) 0.37903(15) 0.7398(3) 0.0383(8) Uani 1 1 d . . . . .
C6 C 0.7587(3) 0.57595(13) 0.4684(3) 0.0358(8) Uani 1 1 d . . . . .
C8 C 0.6639(3) 0.54706(13) 0.4678(3) 0.0367(8) Uani 1 1 d . . . . .
C10 C 0.7433(3) 0.62141(14) 0.4253(3) 0.0419(9) Uani 1 1 d . . . . .
H10 H 0.677102 0.633052 0.398675 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5491(3) 0.53858(12) 0.6731(3) 0.0321(7) Uani 1 1 d . . . . .
C14 C 0.8012(3) 0.38561(16) 0.3720(3) 0.0412(9) Uani 1 1 d . . . . .
C16 C 0.7684(3) 0.37063(13) 0.4600(3) 0.0340(8) Uani 1 1 d . . . . .
C18 C 0.7868(3) 0.43421(17) 0.3443(3) 0.0467(10) Uani 1 1 d . . . . .
H18 H 0.753374 0.454627 0.376955 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5881(3) 0.52608(16) 0.8555(3) 0.0467(10) Uani 1 1 d . . . . .
C22 C 0.5343(3) 0.31026(13) 0.5123(3) 0.0367(8) Uani 1 1 d . . . . .
C24 C 0.6783(3) 0.39667(15) 0.9188(3) 0.0458(10) Uani 1 1 d . . . . .
C26 C 0.8583(3) 0.56048(16) 0.5092(3) 0.0479(10) Uani 1 1 d . . . . .
C28 C 0.3994(4) 0.24242(16) 0.4767(3) 0.0542(11) Uani 1 1 d . . . . .
C30 C 0.4288(3) 0.29002(14) 0.4667(3) 0.0374(8) Uani 1 1 d . . . . .
C32 C 0.8254(4) 0.64987(16) 0.4211(4) 0.0563(12) Uani 1 1 d . . . . .
C34 C 0.6180(3) 0.38350(15) 0.8263(3) 0.0426(9) Uani 1 1 d . . . . .
C36 C 0.7881(4) 0.20658(16) 0.6208(4) 0.0589(12) Uani 1 1 d . . . . .
H36 H 0.721020 0.203120 0.581051 0.071 Uiso 1 1 calc R U . . .
C38 C 0.7247(3) 0.53845(16) 0.7879(3) 0.0489(10) Uani 1 1 d . . . . .
H38 H 0.749214 0.541772 0.733782 0.059 Uiso 1 1 calc R U . . .
C40 C 0.9197(3) 0.25598(17) 0.7091(3) 0.0493(11) Uani 1 1 d . . . . .
C42 C 0.3556(3) 0.32156(15) 0.4095(3) 0.0431(9) Uani 1 1 d . . . . .
H42 H 0.373350 0.353706 0.402022 0.052 Uiso 1 1 calc R U . . .
C44 C 0.9164(4) 0.3853(2) 0.7340(5) 0.0732(16) Uani 1 1 d . . . . .
H44 H 0.871109 0.410777 0.709875 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8205(4) 0.4529(2) 0.2701(4) 0.0646(14) Uani 1 1 d . . . . .
C47 C 0.3005(5) 0.2275(2) 0.4302(5) 0.0852(19) Uani 1 1 d . . . . .
H47 H 0.281297 0.195517 0.437562 0.102 Uiso 1 1 calc R U . . .
C3 C 0.2305(4) 0.2593(2) 0.3734(5) 0.0818(18) Uani 1 1 d . . . . .
H3 H 0.164440 0.248787 0.341383 0.098 Uiso 1 1 calc R U . . .
C25 C 0.8497(5) 0.16459(19) 0.6459(5) 0.0773(18) Uani 1 1 d . . . . .
H25 H 0.824343 0.134032 0.622801 0.093 Uiso 1 1 calc R U . . .
C13 C 1.0521(4) 0.3111(3) 0.8052(4) 0.0726(16) Uani 1 1 d . . . . .
C27 C 0.6568(4) 0.52590(18) 0.9496(3) 0.0623(13) Uani 1 1 d . . . . .
H27 H 0.633499 0.521086 1.004059 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9395(3) 0.5888(2) 0.5026(4) 0.0696(15) Uani 1 1 d . . . . .
H7 H 1.005960 0.577416 0.529050 0.084 Uiso 1 1 calc R U . . .
C29 C 0.9533(3) 0.30369(19) 0.7403(3) 0.0527(11) Uani 1 1 d . . . . .
C15 C 0.5168(4) 0.3727(2) 0.8144(4) 0.0716(15) Uani 1 1 d . . . . .
H15 H 0.474223 0.364187 0.752557 0.086 Uiso 1 1 calc R U . . .
C31 C 1.0784(5) 0.3594(3) 0.8352(5) 0.100(2) Uani 1 1 d . . . . .
H31 H 1.141751 0.366078 0.879939 0.120 Uiso 1 1 calc R U . . .
C2 C 0.9236(4) 0.6331(2) 0.4582(4) 0.0706(16) Uani 1 1 d . . . . .
H2 H 0.978455 0.651798 0.453038 0.085 Uiso 1 1 calc R U . . .
C33 C 0.7579(4) 0.53274(19) 0.9619(3) 0.0649(14) Uani 1 1 d . . . . .
H33 H 0.803818 0.533190 1.024927 0.078 Uiso 1 1 calc R U . . .
C17 C 0.9859(4) 0.2161(2) 0.7388(4) 0.0683(16) Uani 1 1 d . . . . .
C35 C 0.7922(4) 0.5389(2) 0.8820(4) 0.0634(13) Uani 1 1 d . . . . .
C9 C 0.2578(3) 0.30618(18) 0.3641(3) 0.0541(11) Uani 1 1 d . . . . .
C37 C 0.9474(5) 0.1701(2) 0.7049(5) 0.086(2) Uani 1 1 d . . . . .
H37 H 0.989144 0.142924 0.722896 0.103 Uiso 1 1 calc R U . . .
C19 C 0.6401(4) 0.3980(2) 0.9978(4) 0.0680(14) Uani 1 1 d . . . . .
H19 H 0.682379 0.406342 1.059923 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8487(3) 0.3555(2) 0.3200(4) 0.0620(13) Uani 1 1 d . . . . .
C5 C 1.1164(4) 0.2695(4) 0.8363(5) 0.098(3) Uani 1 1 d . . . . .
H5 H 1.181274 0.273590 0.880239 0.118 Uiso 1 1 calc R U . . .
C41 C 1.0857(5) 0.2255(3) 0.8042(5) 0.091(2) Uani 1 1 d . . . . .
H41 H 1.130623 0.199487 0.824739 0.109 Uiso 1 1 calc R U . . .
C21 C 0.4783(4) 0.3745(3) 0.8930(5) 0.0824(18) Uani 1 1 d . . . . .
C43 C 1.0120(5) 0.3961(3) 0.7991(6) 0.099(2) Uani 1 1 d . . . . .
H43 H 1.029899 0.428101 0.817666 0.119 Uiso 1 1 calc R U . . .
C11 C 0.8817(4) 0.3754(3) 0.2429(5) 0.086(2) Uani 1 1 d . . . . .
H11 H 0.913094 0.355437 0.207494 0.104 Uiso 1 1 calc R U . . .
C45 C 0.8680(5) 0.4237(3) 0.2198(4) 0.088(2) Uani 1 1 d . . . . .
H45 H 0.891174 0.436635 0.169830 0.105 Uiso 1 1 calc R U . . .
C23 C 0.5389(5) 0.3868(2) 0.9847(4) 0.0802(17) Uani 1 1 d . . . . .
H23 H 0.512188 0.387534 1.037676 0.096 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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'
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 Eu1 38.90(6) . 3_666 ?
O1 Eu1 Eu1 34.89(5) 3_666 3_666 ?
O1 Eu1 O1 73.79(9) . 3_666 ?
O1 Eu1 O2 123.46(9) . 3_666 ?
O1 Eu1 C12 25.57(8) 3_666 3_666 ?
O1 Eu1 C12 99.06(9) . 3_666 ?
O4 Eu1 Eu1 68.22(6) . 3_666 ?
O4 Eu1 O1 74.00(9) . 3_666 ?
O4 Eu1 O1 71.31(9) . . ?
O4 Eu1 O6 135.91(9) . 3_666 ?
O4 Eu1 O2 83.04(11) . 3_666 ?
O4 Eu1 C12 78.22(10) . 3_666 ?
O6 Eu1 Eu1 67.72(6) 3_666 3_666 ?
O6 Eu1 O1 75.49(9) 3_666 . ?
O6 Eu1 O1 69.41(9) 3_666 3_666 ?
O6 Eu1 O2 92.02(11) 3_666 3_666 ?
O6 Eu1 C12 79.27(11) 3_666 3_666 ?
O5 Eu1 Eu1 136.78(7) . 3_666 ?
O5 Eu1 O1 113.10(9) . 3_666 ?
O5 Eu1 O1 142.44(11) . . ?
O5 Eu1 O4 146.00(11) . . ?
O5 Eu1 O6 73.32(10) . 3_666 ?
O5 Eu1 O3 80.74(11) . . ?
O5 Eu1 O7 75.38(10) . . ?
O5 Eu1 O2 78.25(11) . 3_666 ?
O5 Eu1 C12 95.20(11) . 3_666 ?
O3 Eu1 Eu1 116.51(7) . 3_666 ?
O3 Eu1 O1 78.90(9) . . ?
O3 Eu1 O1 149.09(9) . 3_666 ?
O3 Eu1 O4 110.62(11) . . ?
O3 Eu1 O6 90.10(11) . 3_666 ?
O3 Eu1 O7 83.95(10) . . ?
O3 Eu1 O2 157.30(10) . 3_666 ?
O3 Eu1 C12 169.33(10) . 3_666 ?
O7 Eu1 Eu1 141.56(6) . 3_666 ?
O7 Eu1 O1 125.51(9) . 3_666 ?
O7 Eu1 O1 132.62(10) . . ?
O7 Eu1 O4 74.23(9) . . ?
O7 Eu1 O6 148.68(9) . 3_666 ?
O7 Eu1 O2 82.53(10) . 3_666 ?
O7 Eu1 C12 104.68(10) . 3_666 ?
O2 Eu1 Eu1 85.05(6) 3_666 3_666 ?
O2 Eu1 O1 50.63(8) 3_666 3_666 ?
O2 Eu1 C12 25.09(9) 3_666 3_666 ?
C12 Eu1 Eu1 60.26(7) 3_666 3_666 ?
O8 Co1 N1 109.99(13) . . ?
O8 Co1 N2 84.07(13) . . ?
O10 Co1 O8 92.03(13) . . ?
O10 Co1 O9 98.77(14) . . ?
O10 Co1 N1 94.31(13) . . ?
O10 Co1 N2 169.95(14) . . ?
O9 Co1 O8 150.95(12) . . ?
O9 Co1 N1 96.07(12) . . ?
O9 Co1 N2 88.99(14) . . ?
N1 Co1 N2 78.43(15) . . ?
Eu1 O1 Eu1 106.21(9) . 3_666 ?
C12 O1 Eu1 161.4(2) . . ?
C12 O1 Eu1 90.0(2) . 3_666 ?
C8 O4 Eu1 137.7(2) . . ?
C8 O6 Eu1 138.1(2) . 3_666 ?
C4 O8 Co1 128.6(3) . . ?
C22 O10 Co1 115.4(2) . . ?
C22 O5 Eu1 173.5(3) . . ?
C4 O3 Eu1 137.7(3) . . ?
C16 O7 Eu1 151.5(3) . . ?
C12 O2 Eu1 98.0(2) . 3_666 ?
C16 O9 Co1 115.0(2) . . ?
C36 N1 Co1 126.5(3) . . ?
C36 N1 C40 119.2(4) . . ?
C40 N1 Co1 114.2(3) . . ?
C44 N2 Co1 129.0(4) . . ?
C44 N2 C29 118.7(4) . . ?
C29 N2 Co1 112.1(3) . . ?
C20 C1 C12 122.0(4) . . ?
C38 C1 C12 119.3(3) . . ?
C38 C1 C20 118.6(4) . . ?
O8 C4 O3 125.8(4) . . ?
O8 C4 C34 115.8(3) . . ?
O3 C4 C34 118.4(4) . . ?
C10 C6 C8 116.9(3) . . ?
C10 C6 C26 117.8(3) . . ?
C26 C6 C8 125.3(4) . . ?
O4 C8 O6 126.3(3) . . ?
O4 C8 C6 118.3(3) . . ?
O6 C8 C6 115.4(3) . . ?
C6 C10 H10 119.6 . . ?
C6 C10 C32 120.7(4) . . ?
C32 C10 H10 119.6 . . ?
O1 C12 Eu1 64.41(19) . 3_666 ?
O1 C12 C1 119.5(3) . . ?
O2 C12 Eu1 56.94(19) . 3_666 ?
O2 C12 O1 121.2(3) . . ?
O2 C12 C1 119.2(3) . . ?
C1 C12 Eu1 172.4(2) . 3_666 ?
C18 C14 C16 116.5(3) . . ?
C18 C14 C39 118.0(4) . . ?
C39 C14 C16 125.5(4) . . ?
O7 C16 C14 117.4(3) . . ?
O9 C16 O7 122.6(4) . . ?
O9 C16 C14 119.9(3) . . ?
C14 C18 H18 119.1 . . ?
C46 C18 C14 121.8(4) . . ?
C46 C18 H18 119.1 . . ?
C1 C20 Cl05 119.5(3) . . ?
C1 C20 C27 120.6(4) . . ?
C27 C20 Cl05 119.8(4) . . ?
O10 C22 C30 120.2(3) . . ?
O5 C22 O10 122.5(4) . . ?
O5 C22 C30 117.2(3) . . ?
C34 C24 Cl03 119.0(3) . . ?
C19 C24 Cl03 119.5(4) . . ?
C19 C24 C34 121.5(4) . . ?
C6 C26 Cl04 123.2(3) . . ?
C7 C26 Cl04 115.9(4) . . ?
C7 C26 C6 120.8(4) . . ?
C30 C28 Cl07 123.2(3) . . ?
C47 C28 Cl07 116.5(4) . . ?
C47 C28 C30 120.3(5) . . ?
C28 C30 C22 125.1(4) . . ?
C28 C30 C42 117.7(4) . . ?
C42 C30 C22 117.2(3) . . ?
C10 C32 Cl08 119.1(4) . . ?
C2 C32 Cl08 120.2(4) . . ?
C2 C32 C10 120.7(4) . . ?
C24 C34 C4 122.9(4) . . ?
C15 C34 C4 119.1(4) . . ?
C15 C34 C24 118.0(4) . . ?
N1 C36 H36 118.6 . . ?
N1 C36 C25 122.7(5) . . ?
C25 C36 H36 118.6 . . ?
C1 C38 H38 119.9 . . ?
C1 C38 C35 120.2(4) . . ?
C35 C38 H38 119.9 . . ?
N1 C40 C29 117.7(4) . . ?
N1 C40 C17 121.9(5) . . ?
C17 C40 C29 120.4(5) . . ?
C30 C42 H42 119.4 . . ?
C9 C42 C30 121.3(4) . . ?
C9 C42 H42 119.4 . . ?
N2 C44 H44 118.6 . . ?
N2 C44 C43 122.7(6) . . ?
C43 C44 H44 118.6 . . ?
C18 C46 Cl0A 120.0(4) . . ?
C45 C46 Cl0A 119.6(4) . . ?
C45 C46 C18 120.4(6) . . ?
C28 C47 H47 119.7 . . ?
C3 C47 C28 120.5(5) . . ?
C3 C47 H47 119.7 . . ?
C47 C3 H3 120.1 . . ?
C9 C3 C47 119.9(5) . . ?
C9 C3 H3 120.1 . . ?
C36 C25 H25 121.0 . . ?
C37 C25 C36 118.0(6) . . ?
C37 C25 H25 121.0 . . ?
C29 C13 C5 118.1(6) . . ?
C31 C13 C29 116.5(6) . . ?
C31 C13 C5 125.4(6) . . ?
C20 C27 H27 120.0 . . ?
C33 C27 C20 120.0(4) . . ?
C33 C27 H27 120.0 . . ?
C26 C7 H7 119.5 . . ?
C2 C7 C26 120.9(5) . . ?
C2 C7 H7 119.5 . . ?
N2 C29 C40 117.5(4) . . ?
N2 C29 C13 122.6(5) . . ?
C13 C29 C40 120.0(5) . . ?
C34 C15 H15 119.8 . . ?
C21 C15 C34 120.5(5) . . ?
C21 C15 H15 119.8 . . ?
C13 C31 H31 119.9 . . ?
C43 C31 C13 120.2(6) . . ?
C43 C31 H31 119.9 . . ?
C32 C2 H2 120.5 . . ?
C7 C2 C32 118.9(4) . . ?
C7 C2 H2 120.5 . . ?
C27 C33 H33 120.0 . . ?
C27 C33 C35 120.0(4) . . ?
C35 C33 H33 120.0 . . ?
C40 C17 C41 117.6(6) . . ?
C37 C17 C40 117.1(5) . . ?
C37 C17 C41 125.3(6) . . ?
C38 C35 Cl0B 119.8(4) . . ?
C33 C35 Cl0B 119.6(4) . . ?
C33 C35 C38 120.6(5) . . ?
C42 C9 Cl06 119.3(4) . . ?
C3 C9 Cl06 120.4(4) . . ?
C3 C9 C42 120.3(5) . . ?
C25 C37 C17 121.1(5) . . ?
C25 C37 H37 119.5 . . ?
C17 C37 H37 119.5 . . ?
C24 C19 H19 120.2 . . ?
C24 C19 C23 119.6(5) . . ?
C23 C19 H19 120.2 . . ?
C14 C39 Cl09 123.7(4) . . ?
C14 C39 C11 119.3(5) . . ?
C11 C39 Cl09 117.0(4) . . ?
C13 C5 H5 119.2 . . ?
C41 C5 C13 121.5(6) . . ?
C41 C5 H5 119.2 . . ?
C17 C41 H41 118.8 . . ?
C5 C41 C17 122.4(6) . . ?
C5 C41 H41 118.8 . . ?
C15 C21 Cl0C 119.2(5) . . ?
C23 C21 Cl0C 119.7(4) . . ?
C23 C21 C15 121.1(5) . . ?
C44 C43 H43 120.4 . . ?
C31 C43 C44 119.2(7) . . ?
C31 C43 H43 120.4 . . ?
C39 C11 H11 119.7 . . ?
C45 C11 C39 120.5(5) . . ?
C45 C11 H11 119.7 . . ?
C46 C45 C11 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C11 C45 H45 120.0 . . ?
C19 C23 H23 120.4 . . ?
C21 C23 C19 119.3(5) . . ?
C21 C23 H23 120.4 . . ?
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 Eu1 3.9984(4) 3_666 ?
Eu1 O1 2.615(3) 3_666 ?
Eu1 O1 2.382(2) . ?
Eu1 O4 2.356(2) . ?
Eu1 O6 2.369(2) 3_666 ?
Eu1 O5 2.328(3) . ?
Eu1 O3 2.329(3) . ?
Eu1 O7 2.350(2) . ?
Eu1 O2 2.454(3) 3_666 ?
Eu1 C12 2.899(4) 3_666 ?
Co1 O8 2.018(3) . ?
Co1 O10 2.014(3) . ?
Co1 O9 2.018(3) . ?
Co1 N1 2.073(3) . ?
Co1 N2 2.153(4) . ?
Cl03 C24 1.739(4) . ?
Cl04 C26 1.739(5) . ?
Cl05 C20 1.729(5) . ?
Cl06 C9 1.737(5) . ?
Cl07 C28 1.737(5) . ?
Cl08 C32 1.728(5) . ?
Cl09 C39 1.730(6) . ?
Cl0A C46 1.736(6) . ?
Cl0B C35 1.725(5) . ?
Cl0C C21 1.726(6) . ?
O1 C12 1.252(4) . ?
O4 C8 1.242(4) . ?
O6 C8 1.253(4) . ?
O8 C4 1.244(5) . ?
O10 C22 1.241(5) . ?
O5 C22 1.235(4) . ?
O3 C4 1.255(5) . ?
O7 C16 1.246(4) . ?
O2 C12 1.241(4) . ?
O9 C16 1.240(4) . ?
N1 C36 1.315(6) . ?
N1 C40 1.361(6) . ?
N2 C44 1.315(6) . ?
N2 C29 1.351(6) . ?
C1 C12 1.494(5) . ?
C1 C20 1.379(5) . ?
C1 C38 1.373(6) . ?
C4 C34 1.496(5) . ?
C6 C8 1.519(5) . ?
C6 C10 1.379(5) . ?
C6 C26 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C32 1.383(5) . ?
C14 C16 1.505(5) . ?
C14 C18 1.389(6) . ?
C14 C39 1.391(6) . ?
C18 H18 0.9300 . ?
C18 C46 1.370(6) . ?
C20 C27 1.390(6) . ?
C22 C30 1.504(5) . ?
C24 C34 1.379(6) . ?
C24 C19 1.373(6) . ?
C26 C7 1.382(6) . ?
C28 C30 1.387(5) . ?
C28 C47 1.382(7) . ?
C30 C42 1.391(6) . ?
C32 C2 1.370(7) . ?
C34 C15 1.378(6) . ?
C36 H36 0.9300 . ?
C36 C25 1.411(7) . ?
C38 H38 0.9300 . ?
C38 C35 1.384(6) . ?
C40 C29 1.416(7) . ?
C40 C17 1.405(6) . ?
C42 H42 0.9300 . ?
C42 C9 1.371(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.393(8) . ?
C46 C45 1.360(8) . ?
C47 H47 0.9300 . ?
C47 C3 1.370(8) . ?
C3 H3 0.9300 . ?
C3 C9 1.358(7) . ?
C25 H25 0.9300 . ?
C25 C37 1.361(9) . ?
C13 C29 1.408(7) . ?
C13 C31 1.405(9) . ?
C13 C5 1.432(9) . ?
C27 H27 0.9300 . ?
C27 C33 1.355(7) . ?
C7 H7 0.9300 . ?
C7 C2 1.358(8) . ?
C15 H15 0.9300 . ?
C15 C21 1.370(7) . ?
C31 H31 0.9300 . ?
C31 C43 1.352(10) . ?
C2 H2 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.362(7) . ?
C17 C37 1.397(9) . ?
C17 C41 1.432(9) . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C19 C23 1.377(7) . ?
C39 C11 1.413(8) . ?
C5 H5 0.9300 . ?
C5 C41 1.315(10) . ?
C41 H41 0.9300 . ?
C21 C23 1.364(8) . ?
C43 H43 0.9300 . ?
C11 H11 0.9300 . ?
C11 C45 1.365(9) . ?
C45 H45 0.9300 . ?
C23 H23 0.9300 . ?
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 C12 Eu1 -151.3(8) . . . 3_666 ?
Eu1 O1 C12 O2 -147.7(6) . . . . ?
Eu1 O1 C12 O2 3.6(4) 3_666 . . . ?
Eu1 O1 C12 C1 -172.7(3) 3_666 . . . ?
Eu1 O1 C12 C1 36.0(9) . . . . ?
Eu1 O4 C8 O6 -19.8(7) . . . . ?
Eu1 O4 C8 C6 160.8(3) . . . . ?
Eu1 O6 C8 O4 16.6(7) 3_666 . . . ?
Eu1 O6 C8 C6 -164.0(3) 3_666 . . . ?
Eu1 O3 C4 O8 59.9(6) . . . . ?
Eu1 O3 C4 C34 -118.7(4) . . . . ?
Eu1 O7 C16 O9 -81.8(7) . . . . ?
Eu1 O7 C16 C14 101.2(5) . . . . ?
Eu1 O2 C12 O1 -3.8(4) 3_666 . . . ?
Eu1 O2 C12 C1 172.4(3) 3_666 . . . ?
Co1 O8 C4 O3 -3.8(6) . . . . ?
Co1 O8 C4 C34 174.8(3) . . . . ?
Co1 O10 C22 O5 6.0(5) . . . . ?
Co1 O10 C22 C30 -175.9(3) . . . . ?
Co1 O9 C16 O7 1.6(5) . . . . ?
Co1 O9 C16 C14 178.5(2) . . . . ?
Co1 N1 C36 C25 176.5(4) . . . . ?
Co1 N1 C40 C29 3.3(5) . . . . ?
Co1 N1 C40 C17 -178.0(3) . . . . ?
Co1 N2 C44 C43 175.2(4) . . . . ?
Co1 N2 C29 C40 3.4(5) . . . . ?
Co1 N2 C29 C13 -177.1(3) . . . . ?
Cl03 C24 C34 C4 1.7(6) . . . . ?
Cl03 C24 C34 C15 179.9(4) . . . . ?
Cl03 C24 C19 C23 -179.4(5) . . . . ?
Cl04 C26 C7 C2 -175.7(4) . . . . ?
Cl05 C20 C27 C33 178.3(4) . . . . ?
Cl07 C28 C30 C22 2.4(6) . . . . ?
Cl07 C28 C30 C42 -178.2(3) . . . . ?
Cl07 C28 C47 C3 179.0(5) . . . . ?
Cl08 C32 C2 C7 177.4(4) . . . . ?
Cl09 C39 C11 C45 -179.1(5) . . . . ?
Cl0A C46 C45 C11 -179.5(5) . . . . ?
Cl0C C21 C23 C19 -178.8(5) . . . . ?
O8 C4 C34 C24 90.4(5) . . . . ?
O8 C4 C34 C15 -87.7(5) . . . . ?
O10 C22 C30 C28 13.8(6) . . . . ?
O10 C22 C30 C42 -165.7(4) . . . . ?
O5 C22 C30 C28 -168.0(4) . . . . ?
O5 C22 C30 C42 12.5(5) . . . . ?
O3 C4 C34 C24 -90.9(5) . . . . ?
O3 C4 C34 C15 91.0(5) . . . . ?
N1 C36 C25 C37 0.6(8) . . . . ?
N1 C40 C29 N2 -4.5(6) . . . . ?
N1 C40 C29 C13 175.9(4) . . . . ?
N1 C40 C17 C37 1.4(6) . . . . ?
N1 C40 C17 C41 -176.3(4) . . . . ?
N2 C44 C43 C31 -0.4(10) . . . . ?
C1 C20 C27 C33 0.2(7) . . . . ?
C1 C38 C35 Cl0B -179.2(4) . . . . ?
C1 C38 C35 C33 1.9(8) . . . . ?
C4 C34 C15 C21 177.3(5) . . . . ?
C6 C10 C32 Cl08 -178.8(3) . . . . ?
C6 C10 C32 C2 1.2(7) . . . . ?
C6 C26 C7 C2 1.6(8) . . . . ?
C8 C6 C10 C32 -178.9(4) . . . . ?
C8 C6 C26 Cl04 -5.3(6) . . . . ?
C8 C6 C26 C7 177.6(4) . . . . ?
C10 C6 C8 O4 158.8(4) . . . . ?
C10 C6 C8 O6 -20.6(5) . . . . ?
C10 C6 C26 Cl04 174.2(3) . . . . ?
C10 C6 C26 C7 -2.9(6) . . . . ?
C10 C32 C2 C7 -2.5(8) . . . . ?
C12 C1 C20 Cl05 8.3(5) . . . . ?
C12 C1 C20 C27 -173.6(4) . . . . ?
C12 C1 C38 C35 172.7(4) . . . . ?
C14 C18 C46 Cl0A -178.9(3) . . . . ?
C14 C18 C46 C45 1.2(7) . . . . ?
C14 C39 C11 C45 0.5(8) . . . . ?
C16 C14 C18 C46 175.1(4) . . . . ?
C16 C14 C39 Cl09 3.9(6) . . . . ?
C16 C14 C39 C11 -175.6(4) . . . . ?
C18 C14 C16 O7 3.5(5) . . . . ?
C18 C14 C16 O9 -173.5(4) . . . . ?
C18 C14 C39 Cl09 -179.4(3) . . . . ?
C18 C14 C39 C11 1.0(6) . . . . ?
C18 C46 C45 C11 0.4(8) . . . . ?
C20 C1 C12 O1 -123.0(4) . . . . ?
C20 C1 C12 O2 60.7(5) . . . . ?
C20 C1 C38 C35 -2.8(6) . . . . ?
C20 C27 C33 C35 -1.1(8) . . . . ?
C22 C30 C42 C9 179.2(4) . . . . ?
C24 C34 C15 C21 -0.9(8) . . . . ?
C24 C19 C23 C21 0.0(10) . . . . ?
C26 C6 C8 O4 -21.6(6) . . . . ?
C26 C6 C8 O6 158.9(4) . . . . ?
C26 C6 C10 C32 1.5(6) . . . . ?
C26 C7 C2 C32 1.1(8) . . . . ?
C28 C30 C42 C9 -0.3(6) . . . . ?
C28 C47 C3 C9 -1.2(10) . . . . ?
C30 C28 C47 C3 0.3(9) . . . . ?
C30 C42 C9 Cl06 179.5(3) . . . . ?
C30 C42 C9 C3 -0.5(7) . . . . ?
C34 C24 C19 C23 -1.2(8) . . . . ?
C34 C15 C21 Cl0C 179.3(5) . . . . ?
C34 C15 C21 C23 -0.2(11) . . . . ?
C36 N1 C40 C29 179.7(4) . . . . ?
C36 N1 C40 C17 -1.5(6) . . . . ?
C36 C25 C37 C17 -0.6(8) . . . . ?
C38 C1 C12 O1 61.7(5) . . . . ?
C38 C1 C12 O2 -114.6(4) . . . . ?
C38 C1 C20 Cl05 -176.4(3) . . . . ?
C38 C1 C20 C27 1.8(6) . . . . ?
C40 N1 C36 C25 0.5(7) . . . . ?
C40 C17 C37 C25 -0.3(8) . . . . ?
C40 C17 C41 C5 0.0(8) . . . . ?
C44 N2 C29 C40 179.1(4) . . . . ?
C44 N2 C29 C13 -1.4(7) . . . . ?
C47 C28 C30 C22 -179.0(5) . . . . ?
C47 C28 C30 C42 0.4(7) . . . . ?
C47 C3 C9 Cl06 -178.7(5) . . . . ?
C47 C3 C9 C42 1.3(9) . . . . ?
C13 C31 C43 C44 1.5(10) . . . . ?
C13 C5 C41 C17 -1.9(10) . . . . ?
C27 C33 C35 Cl0B -178.8(4) . . . . ?
C27 C33 C35 C38 0.1(8) . . . . ?
C29 N2 C44 C43 0.3(8) . . . . ?
C29 C40 C17 C37 -179.9(4) . . . . ?
C29 C40 C17 C41 2.3(6) . . . . ?
C29 C13 C31 C43 -2.5(9) . . . . ?
C29 C13 C5 C41 1.4(9) . . . . ?
C15 C21 C23 C19 0.7(11) . . . . ?
C31 C13 C29 N2 2.4(7) . . . . ?
C31 C13 C29 C40 -178.0(5) . . . . ?
C31 C13 C5 C41 -179.7(6) . . . . ?
C17 C40 C29 N2 176.7(4) . . . . ?
C17 C40 C29 C13 -2.8(6) . . . . ?
C37 C17 C41 C5 -177.6(6) . . . . ?
C19 C24 C34 C4 -176.5(4) . . . . ?
C19 C24 C34 C15 1.6(7) . . . . ?
C39 C14 C16 O7 -179.8(4) . . . . ?
C39 C14 C16 O9 3.2(6) . . . . ?
C39 C14 C18 C46 -1.9(6) . . . . ?
C39 C11 C45 C46 -1.2(9) . . . . ?
C5 C13 C29 N2 -178.6(5) . . . . ?
C5 C13 C29 C40 1.0(7) . . . . ?
C5 C13 C31 C43 178.6(6) . . . . ?
C41 C17 C37 C25 177.3(5) . . . . ?
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 0.035 0.215 0.415 64.7 1.5 ?
2 -0.035 0.785 0.585 64.7 1.7 ?
3 0.465 0.715 0.085 64.7 1.7 ?
4 0.535 0.285 0.915 64.7 1.5 ?
