#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:49:27 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516555.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_4516555
loop_
_publ_author_name
'Reger, Daniel L.'
'Leitner, Andrew'
'Smith, Mark D.'
_publ_section_title
;
 Homochiral, Helical Coordination Complexes of Lanthanides(III) and
 Mixed-Metal Lanthanides(III): Impact of the 1,8-Naphthalimide
 Supramolecular Tecton on Structure, Magnetic Properties, and Luminescence
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5637
_journal_paper_doi               10.1021/acs.cgd.5b01387
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C122 H85 Eu3 N8 O41, 4(H2 O)'
_chemical_formula_sum            'C122 H93 Eu3 N8 O45'
_chemical_formula_weight         2846.92
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9044(10)
_cell_length_b                   14.9044(10)
_cell_length_c                   55.800(4)
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.701
_cell_measurement_theta_min      2.422
_cell_volume                     12395.5(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            108604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.707
_diffrn_reflns_theta_min         2.066
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0734 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.7966.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             5720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 4809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11803
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0304
_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)+(0.0147P)²+28.8406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11505
_reflns_number_total             11803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01387_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        12395.4(19)
_cod_database_code               4516555
_shelxl_version_number           2014/6
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C13C, C13Z}
3. Restrained distances
 C14C-O3C = C14Z-O3Z
 1.45 with sigma of 0.01
 O6-C1S
 1.45 with sigma of 0.01
 C1S-C2S
 1.54 with sigma of 0.02
 O1A-O3Z_$1
 -2.75 with sigma of 0.015
 H3D-H7A
 -2.2 with sigma of 0.015
 O3A-H3A = O3D-H3D = O7-H7B = O7-H7B
 0.84 with sigma of 0.02
 C13C-C14C \\sim C13Z-C14Z
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C13C) = Uiso(C13Z)
Uiso(C14C) = Uiso(O3C) = Uiso(C14Z) = Uiso(O3Z)
5. Others
 Fixed Sof: C13C(0.5) H13C(0.5) C14C(0.5) H14E(0.5) H14F(0.5) O3C(0.5)
 C13Z(0.5) H13Z(0.5) C14Z(0.5) H14G(0.5) H14H(0.5) O3Z(0.5) O6(0.5) C1S(0.5)
 H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5)
6.a Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B), C13C(H13C), C13Z(H13Z), C13D(H13D)
6.b Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C14B(H14C,H14D), C14C(H14E,H14F), C14Z(H14G,H14H), C14D(H14I,
 H14J), C1S(H1SA,H1SB)
6.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7AA), C8A(H8A), C10A(H10A), C11A(H11A), C12A(H12A), C6B(H6B),
 C7B(H7BB), C8B(H8B), C10B(H10B), C11B(H11B), C12B(H12B), C6C(H6C), C7C(H7CC),
 C8C(H8C), C10C(H10C), C11C(H11C), C12C(H12C), C6D(H6D), C7D(H7D), C8D(H8D),
 C10D(H10D), C11D(H11D), C12D(H12D)
6.d Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 0.58260(2) 0.44086(2) 0.20101(2) 0.01489(6) Uani 1 1 d . . . . .
Eu2 Eu 0.43621(2) 0.56379(2) 0.2500 0.01837(9) Uani 1 2 d S T P . .
C1A C 0.1644(4) 0.3485(4) 0.18523(10) 0.0218(13) Uani 1 1 d . . . . .
C2A C 0.0712(4) 0.3739(4) 0.18049(10) 0.0211(12) Uani 1 1 d . . . . .
C3A C 0.0459(4) 0.4644(4) 0.18054(10) 0.0225(13) Uani 1 1 d . . . . .
C4A C 0.1111(4) 0.5338(4) 0.18362(11) 0.0231(13) Uani 1 1 d . . . . .
C5A C 0.2058(4) 0.5105(4) 0.18652(10) 0.0201(12) Uani 1 1 d . . . . .
C6A C 0.0078(4) 0.3081(5) 0.17627(11) 0.0294(15) Uani 1 1 d . . . . .
H6A H 0.0251 0.2468 0.1762 0.035 Uiso 1 1 calc R . . . .
C7A C -0.0820(5) 0.3316(5) 0.17206(11) 0.0323(15) Uani 1 1 d . . . . .
H7AA H -0.1251 0.2862 0.1689 0.039 Uiso 1 1 calc R . . . .
C8A C -0.1075(4) 0.4192(5) 0.17254(11) 0.0335(16) Uani 1 1 d . . . . .
H8A H -0.1688 0.4339 0.1699 0.040 Uiso 1 1 calc R . . . .
C9A C -0.0453(4) 0.4889(5) 0.17689(10) 0.0271(14) Uani 1 1 d . . . . .
C10A C -0.0682(4) 0.5804(5) 0.17671(11) 0.0341(15) Uani 1 1 d . . . . .
H10A H -0.1289 0.5971 0.1741 0.041 Uiso 1 1 calc R . . . .
C11A C -0.0058(5) 0.6455(5) 0.18025(13) 0.0383(17) Uani 1 1 d . . . . .
H11A H -0.0236 0.7067 0.1806 0.046 Uiso 1 1 calc R . . . .
C12A C 0.0860(5) 0.6223(4) 0.18348(12) 0.0313(15) Uani 1 1 d . . . . .
H12A H 0.1297 0.6681 0.1855 0.038 Uiso 1 1 calc R . . . .
C13A C 0.3196(3) 0.3960(4) 0.19418(9) 0.0153(11) Uani 1 1 d . . . . .
H13A H 0.3208 0.3320 0.1996 0.018 Uiso 1 1 calc R . . . .
C14A C 0.3766(4) 0.4021(4) 0.17186(10) 0.0231(12) Uani 1 1 d . . . . .
H14A H 0.3485 0.3675 0.1587 0.028 Uiso 1 1 calc R . . . .
H14B H 0.3821 0.4654 0.1667 0.028 Uiso 1 1 calc R . . . .
C15A C 0.3529(4) 0.4525(4) 0.21499(10) 0.0200(12) Uani 1 1 d . . . . .
N1A N 0.2255(3) 0.4183(3) 0.18883(8) 0.0193(10) Uani 1 1 d . . . . .
O1A O 0.1907(3) 0.2710(3) 0.18634(8) 0.0324(11) Uani 1 1 d D . . . .
O2A O 0.2667(3) 0.5649(3) 0.18731(7) 0.0282(9) Uani 1 1 d . . . . .
O3A O 0.4646(3) 0.3657(3) 0.17722(7) 0.0222(9) Uani 1 1 d D . . . .
H3A H 0.485(5) 0.335(5) 0.1662(10) 0.06(3) Uiso 1 1 d D . . . .
O4A O 0.4354(2) 0.4743(2) 0.21442(6) 0.0178(8) Uani 1 1 d . . . . .
O5A O 0.3053(3) 0.4738(3) 0.23219(7) 0.0289(10) Uani 1 1 d . . . . .
C1B C 0.3774(5) 0.8575(5) 0.18793(14) 0.0352(16) Uani 1 1 d . . . . .
C2B C 0.3959(5) 0.9541(4) 0.19298(12) 0.0313(15) Uani 1 1 d . . . . .
C3B C 0.4842(4) 0.9859(4) 0.19387(11) 0.0254(14) Uani 1 1 d . . . . .
C4B C 0.5580(4) 0.9268(4) 0.19128(9) 0.0230(12) Uani 1 1 d . . . . .
C5B C 0.5412(4) 0.8308(4) 0.18680(10) 0.0230(13) Uani 1 1 d . . . . .
C6B C 0.3252(5) 1.0122(5) 0.19552(14) 0.0436(19) Uani 1 1 d . . . . .
H6B H 0.2654 0.9902 0.1952 0.052 Uiso 1 1 calc R . . . .
C7B C 0.3416(6) 1.1037(5) 0.19850(14) 0.047(2) Uani 1 1 d . . . . .
H7BB H 0.2923 1.1437 0.2000 0.056 Uiso 1 1 calc R . . . .
C8B C 0.4266(6) 1.1365(4) 0.19925(11) 0.0392(17) Uani 1 1 d . . . . .
H8B H 0.4359 1.1991 0.2013 0.047 Uiso 1 1 calc R . . . .
C9B C 0.5010(5) 1.0788(4) 0.19702(10) 0.0306(15) Uani 1 1 d . . . . .
C10B C 0.5904(5) 1.1089(5) 0.19786(11) 0.0384(17) Uani 1 1 d . . . . .
H10B H 0.6023 1.1709 0.2003 0.046 Uiso 1 1 calc R . . . .
C11B C 0.6594(5) 1.0511(5) 0.19527(12) 0.0387(17) Uani 1 1 d . . . . .
H11B H 0.7192 1.0732 0.1955 0.046 Uiso 1 1 calc R . . . .
C12B C 0.6442(5) 0.9580(4) 0.19215(11) 0.0299(15) Uani 1 1 d . . . . .
H12B H 0.6933 0.9177 0.1907 0.036 Uiso 1 1 calc R . . . .
C13B C 0.4368(5) 0.7070(4) 0.17797(10) 0.0294(14) Uani 1 1 d . . . . .
H13B H 0.3711 0.6959 0.1801 0.035 Uiso 1 1 calc R . . . .
C14B C 0.4577(6) 0.6880(4) 0.15218(13) 0.047(2) Uani 1 1 d . . . . .
H14C H 0.5206 0.7052 0.1488 0.056 Uiso 1 1 calc R . . . .
H14D H 0.4514 0.6229 0.1491 0.056 Uiso 1 1 calc R . . . .
C15B C 0.4862(4) 0.6435(4) 0.19544(10) 0.0219(12) Uani 1 1 d . . . . .
N1B N 0.4531(3) 0.8020(3) 0.18449(9) 0.0242(11) Uani 1 1 d . . . . .
O1B O 0.3026(4) 0.8270(4) 0.18629(13) 0.0636(17) Uani 1 1 d . . . . .
O2B O 0.6019(3) 0.7761(3) 0.18493(8) 0.0336(11) Uani 1 1 d . . . . .
O3B O 0.3999(5) 0.7359(4) 0.13696(9) 0.0611(17) Uani 1 1 d . . . . .
O4B O 0.5313(3) 0.5811(3) 0.18668(7) 0.0235(9) Uani 1 1 d . . . . .
O5B O 0.4720(3) 0.6575(3) 0.21729(7) 0.0271(10) Uani 1 1 d . . . . .
C1C C 0.7196(4) 0.1556(5) 0.13359(11) 0.0301(14) Uani 1 1 d . . . . .
C2C C 0.6874(4) 0.0622(5) 0.13106(11) 0.0299(14) Uani 1 1 d . . . . .
C3C C 0.5946(4) 0.0448(4) 0.13188(10) 0.0265(14) Uani 1 1 d . . . . .
C4C C 0.5317(4) 0.1143(4) 0.13511(10) 0.0259(14) Uani 1 1 d . . . . .
C5C C 0.5629(4) 0.2074(4) 0.13651(9) 0.0261(13) Uani 1 1 d . . . . .
C6C C 0.7468(5) -0.0069(5) 0.12787(13) 0.0387(18) Uani 1 1 d . . . . .
H6C H 0.8094 0.0052 0.1271 0.046 Uiso 1 1 calc R . . . .
C7C C 0.7158(7) -0.0949(6) 0.12574(14) 0.055(2) Uani 1 1 d . . . . .
H7CC H 0.7575 -0.1424 0.1235 0.067 Uiso 1 1 calc R . . . .
C8C C 0.6266(6) -0.1135(5) 0.12686(13) 0.048(2) Uani 1 1 d . . . . .
H8C H 0.6069 -0.1739 0.1255 0.057 Uiso 1 1 calc R . . . .
C9C C 0.5630(5) -0.0450(4) 0.12996(10) 0.0359(16) Uani 1 1 d . . . . .
C10C C 0.4697(5) -0.0605(6) 0.13158(11) 0.046(2) Uani 1 1 d . . . . .
H10C H 0.4475 -0.1201 0.1302 0.055 Uiso 1 1 calc R . . . .
C11C C 0.4103(6) 0.0087(6) 0.13509(12) 0.046(2) Uani 1 1 d . . . . .
H11C H 0.3480 -0.0033 0.1366 0.055 Uiso 1 1 calc R . . . .
C12C C 0.4417(5) 0.0961(5) 0.13642(10) 0.0359(16) Uani 1 1 d . . . . .
H12C H 0.4003 0.1440 0.1383 0.043 Uiso 1 1 calc R . . . .
C13C C 0.6850(4) 0.3173(4) 0.13620(11) 0.0302(14) Uiso 0.5 1 d D . . A 1
H13C H 0.7520 0.3163 0.1367 0.036 Uiso 0.5 1 calc R . . A 1
C14C C 0.6593(15) 0.3672(11) 0.1143(3) 0.0668(19) Uiso 0.5 1 d D . . A 1
H14E H 0.6825 0.3343 0.1002 0.080 Uiso 0.5 1 calc R . . A 1
H14F H 0.5930 0.3678 0.1131 0.080 Uiso 0.5 1 calc R . . A 1
O3C O 0.6914(9) 0.4591(8) 0.1131(2) 0.0668(19) Uiso 0.5 1 d D . . A 1
C13Z C 0.6850(4) 0.3173(4) 0.13620(11) 0.0302(14) Uiso 0.5 1 d D . . A 2
H13Z H 0.7513 0.3120 0.1385 0.036 Uiso 0.5 1 calc R . . A 2
C14Z C 0.6771(14) 0.3705(14) 0.1144(3) 0.0668(19) Uiso 0.5 1 d D . . A 2
H14G H 0.6162 0.3642 0.1075 0.080 Uiso 0.5 1 calc R . . A 2
H14H H 0.6878 0.4348 0.1179 0.080 Uiso 0.5 1 calc R . . A 2
O3Z O 0.7427(8) 0.3380(8) 0.0980(2) 0.0668(19) Uiso 0.5 1 d D . . A 2
C15C C 0.6535(4) 0.3613(4) 0.15949(10) 0.0212(12) Uani 1 1 d . . . . .
N1C N 0.6550(3) 0.2231(4) 0.13494(9) 0.0264(11) Uani 1 1 d . . . . .
O1C O 0.8000(3) 0.1753(4) 0.13377(9) 0.0455(13) Uani 1 1 d . . . . .
O2C O 0.5127(3) 0.2718(3) 0.13902(8) 0.0337(11) Uani 1 1 d . . . . .
O4C O 0.6382(3) 0.4441(3) 0.15936(7) 0.0281(9) Uani 1 1 d . . . . .
O5C O 0.6454(3) 0.3136(3) 0.17796(7) 0.0198(8) Uani 1 1 d . . . . .
C1D C 0.9122(4) 0.4950(4) 0.24153(10) 0.0234(13) Uani 1 1 d . . . . .
C2D C 0.9754(4) 0.4201(4) 0.24150(9) 0.0224(12) Uani 1 1 d . . . . .
C3D C 0.9454(4) 0.3325(4) 0.23585(10) 0.0250(13) Uani 1 1 d . . . . .
C4D C 0.8556(4) 0.3159(4) 0.22930(10) 0.0215(12) Uani 1 1 d . . . . .
C5D C 0.7914(4) 0.3901(4) 0.22944(10) 0.0175(12) Uani 1 1 d . . . . .
C6D C 1.0651(4) 0.4350(5) 0.24714(10) 0.0316(14) Uani 1 1 d . . . . .
H6D H 1.0854 0.4941 0.2506 0.038 Uiso 1 1 calc R . . . .
C7D C 1.1257(4) 0.3631(5) 0.24768(13) 0.0363(17) Uani 1 1 d . . . . .
H7D H 1.1864 0.3732 0.2521 0.044 Uiso 1 1 calc R . . . .
C8D C 1.0975(5) 0.2782(5) 0.24191(12) 0.0387(17) Uani 1 1 d . . . . .
H8D H 1.1396 0.2303 0.2422 0.046 Uiso 1 1 calc R . . . .
C9D C 1.0077(4) 0.2604(5) 0.23563(11) 0.0315(15) Uani 1 1 d . . . . .
C10D C 0.9772(5) 0.1747(4) 0.22858(12) 0.0352(16) Uani 1 1 d . . . . .
H10D H 1.0177 0.1255 0.2286 0.042 Uiso 1 1 calc R . . . .
C11D C 0.8889(5) 0.1614(5) 0.22158(13) 0.0358(16) Uani 1 1 d . . . . .
H11D H 0.8696 0.1039 0.2164 0.043 Uiso 1 1 calc R . . . .
C12D C 0.8287(4) 0.2327(4) 0.22224(11) 0.0265(14) Uani 1 1 d . . . . .
H12D H 0.7680 0.2233 0.2177 0.032 Uiso 1 1 calc R . . . .
C13D C 0.7545(4) 0.5460(4) 0.23946(11) 0.0222(12) Uani 1 1 d . . . . .
H13D H 0.7799 0.5891 0.2514 0.027 Uiso 1 1 calc R . . . .
C14D C 0.7414(4) 0.5988(4) 0.21651(10) 0.0210(12) Uani 1 1 d . . . . .
H14I H 0.6949 0.6453 0.2189 0.025 Uiso 1 1 calc R . . . .
H14J H 0.7981 0.6291 0.2121 0.025 Uiso 1 1 calc R . . . .
C15D C 0.6674(3) 0.5092(3) 0.25066(9) 0.0140(11) Uani 1 1 d . . . . .
N1D N 0.8208(3) 0.4729(3) 0.23719(8) 0.0184(10) Uani 1 1 d . . . . .
O1D O 0.9331(3) 0.5726(3) 0.24519(7) 0.0278(9) Uani 1 1 d . . . . .
O2D O 0.7119(2) 0.3799(2) 0.22374(7) 0.0181(8) Uani 1 1 d . . . . .
O3D O 0.7146(3) 0.5395(3) 0.19769(7) 0.0215(9) Uani 1 1 d D . . . .
H3D H 0.709(6) 0.570(4) 0.1853(9) 0.07(3) Uiso 1 1 d D . . . .
O4D O 0.5954(2) 0.5243(2) 0.23877(6) 0.0159(8) Uani 1 1 d . . . . .
O5D O 0.6721(2) 0.4718(2) 0.27032(6) 0.0169(8) Uani 1 1 d . . . . .
O6 O 0.3277(7) 0.6821(7) 0.25602(16) 0.041(3) Uiso 0.5 1 d D . . B -1
C1S C 0.3096(18) 0.7658(12) 0.2442(4) 0.111(9) Uiso 0.5 1 d D . . B -1
H1SA H 0.2486 0.7611 0.2373 0.133 Uiso 0.5 1 calc R . . B -1
H1SB H 0.3517 0.7701 0.2306 0.133 Uiso 0.5 1 calc R . . B -1
C2S C 0.3139(19) 0.8513(17) 0.2569(5) 0.114(9) Uiso 0.5 1 d D . . B -1
H2SA H 0.3451 0.8431 0.2722 0.171 Uiso 0.5 1 calc R . . B -1
H2SB H 0.2529 0.8733 0.2599 0.171 Uiso 0.5 1 calc R . . B -1
H2SC H 0.3465 0.8951 0.2471 0.171 Uiso 0.5 1 calc R . . B -1
O7 O 0.7245(3) 0.6645(3) 0.16361(9) 0.0333(11) Uani 1 1 d D . . . .
H7A H 0.681(5) 0.700(4) 0.1686(13) 0.05(2) Uiso 1 1 d D . . . .
H7B H 0.728(7) 0.646(7) 0.1495(7) 0.09(4) Uiso 1 1 d D . . . .
O8 O 0.2331(5) 0.8373(5) 0.13407(14) 0.084(2) Uiso 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'
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
O3A Eu1 Eu2 100.90(9) . .
O3A Eu1 O5C 69.08(13) . .
O3A Eu1 C15D 152.53(13) . .
O3A Eu1 O2D 131.44(13) . .
O4A Eu1 Eu2 34.18(8) . .
O4A Eu1 O3A 66.82(12) . .
O4A Eu1 O4C 127.14(13) . .
O4A Eu1 O5C 132.45(12) . .
O4A Eu1 C15D 91.46(12) . .
O4A Eu1 O2D 129.39(12) . .
O4A Eu1 O3D 129.61(13) . .
O4A Eu1 O4D 72.20(12) . .
O4A Eu1 O5D 68.49(12) . 8_665
O4B Eu1 Eu2 69.23(9) . .
O4B Eu1 O3A 89.37(14) . .
O4B Eu1 O4A 67.79(13) . .
O4B Eu1 O4C 76.88(14) . .
O4B Eu1 O5C 128.59(13) . .
O4B Eu1 C15D 97.96(13) . .
O4B Eu1 O2D 138.41(13) . .
O4B Eu1 O3D 72.85(13) . .
O4B Eu1 O4D 82.39(12) . .
O4B Eu1 O5D 135.91(12) . 8_665
O4C Eu1 Eu2 145.95(10) . .
O4C Eu1 O3A 75.03(14) . .
O4C Eu1 O5C 53.02(13) . .
O4C Eu1 C15D 132.39(14) . .
O4C Eu1 O2D 103.19(13) . .
O5C Eu1 Eu2 157.56(9) . .
O5C Eu1 C15D 122.84(12) . .
O5C Eu1 O2D 72.02(12) . .
C15D Eu1 Eu2 58.20(9) . .
O2D Eu1 Eu2 104.19(9) . .
O2D Eu1 C15D 50.85(12) . .
O3D Eu1 Eu2 102.50(9) . .
O3D Eu1 O3A 142.98(13) . .
O3D Eu1 O4C 69.48(13) . .
O3D Eu1 O5C 96.66(13) . .
O3D Eu1 C15D 63.96(13) . .
O3D Eu1 O2D 68.67(13) . .
O4D Eu1 Eu2 38.12(9) . .
O4D Eu1 O3A 138.24(13) . .
O4D Eu1 O4C 140.61(13) . .
O4D Eu1 O5C 143.61(12) . .
O4D Eu1 C15D 21.25(12) . .
O4D Eu1 O2D 71.70(12) . .
O4D Eu1 O3D 72.55(12) . .
O4D Eu1 O5D 79.27(12) . 8_665
O5D Eu1 Eu2 71.65(8) 8_665 .
O5D Eu1 O3A 78.74(13) 8_665 .
O5D Eu1 O4C 137.43(13) 8_665 .
O5D Eu1 O5C 86.47(12) 8_665 .
O5D Eu1 C15D 77.63(12) 8_665 .
O5D Eu1 O2D 70.90(12) 8_665 .
O5D Eu1 O3D 136.12(12) 8_665 .
Eu1 Eu2 Eu1 88.077(12) 8_665 .
C15A Eu2 Eu1 59.72(11) 8_665 8_665
C15A Eu2 Eu1 110.83(11) . 8_665
C15A Eu2 Eu1 110.83(11) 8_665 .
C15A Eu2 Eu1 59.72(11) . .
C15A Eu2 C15A 168.1(2) . 8_665
O4A Eu2 Eu1 105.60(9) 8_665 .
O4A Eu2 Eu1 33.85(9) . .
O4A Eu2 Eu1 105.59(8) . 8_665
O4A Eu2 Eu1 33.85(9) 8_665 8_665
O4A Eu2 C15A 144.66(14) . 8_665
O4A Eu2 C15A 26.29(14) . .
O4A Eu2 C15A 26.29(14) 8_665 8_665
O4A Eu2 C15A 144.66(14) 8_665 .
O4A Eu2 O4A 134.01(17) . 8_665
O4A Eu2 O5A 138.40(13) . 8_665
O4A Eu2 O5A 138.40(13) 8_665 .
O4A Eu2 O5A 51.93(12) 8_665 8_665
O4A Eu2 O5A 51.92(12) . .
O4A Eu2 O4D 70.65(12) . .
O4A Eu2 O4D 71.52(11) . 8_665
O4A Eu2 O4D 70.65(12) 8_665 8_665
O4A Eu2 O4D 71.52(12) 8_665 .
O4A Eu2 O6 104.7(2) 8_665 .
O4A Eu2 O6 121.3(2) . .
O5A Eu2 Eu1 109.38(10) 8_665 .
O5A Eu2 Eu1 84.80(9) . .
O5A Eu2 Eu1 109.38(10) . 8_665
O5A Eu2 Eu1 84.81(9) 8_665 8_665
O5A Eu2 C15A 25.69(14) 8_665 8_665
O5A Eu2 C15A 25.69(14) . .
O5A Eu2 C15A 159.36(14) 8_665 .
O5A Eu2 C15A 159.36(14) . 8_665
O5A Eu2 O5A 160.7(2) 8_665 .
O5B Eu2 Eu1 67.32(10) 8_665 8_665
O5B Eu2 Eu1 139.28(10) 8_665 .
O5B Eu2 Eu1 67.32(10) . .
O5B Eu2 Eu1 139.28(10) . 8_665
O5B Eu2 C15A 98.09(15) . 8_665
O5B Eu2 C15A 98.09(15) 8_665 .
O5B Eu2 C15A 85.00(15) . .
O5B Eu2 C15A 85.00(15) 8_665 8_665
O5B Eu2 O4A 71.92(13) 8_665 8_665
O5B Eu2 O4A 71.92(13) . .
O5B Eu2 O4A 120.85(13) . 8_665
O5B Eu2 O4A 120.84(13) 8_665 .
O5B Eu2 O5A 100.47(14) 8_665 8_665
O5B Eu2 O5A 74.42(14) . 8_665
O5B Eu2 O5A 100.47(14) . .
O5B Eu2 O5A 74.42(14) 8_665 .
O5B Eu2 O5B 150.0(2) 8_665 .
O5B Eu2 O4D 134.12(12) 8_665 .
O5B Eu2 O4D 74.55(13) 8_665 8_665
O5B Eu2 O4D 74.55(13) . .
O5B Eu2 O4D 134.12(12) . 8_665
O5B Eu2 O6 70.2(3) 8_665 .
O5B Eu2 O6 80.0(3) . .
O4D Eu2 Eu1 36.89(8) . .
O4D Eu2 Eu1 66.84(8) . 8_665
O4D Eu2 Eu1 36.89(8) 8_665 8_665
O4D Eu2 Eu1 66.85(8) 8_665 .
O4D Eu2 C15A 74.02(14) 8_665 .
O4D Eu2 C15A 74.02(14) . 8_665
O4D Eu2 C15A 95.95(14) 8_665 8_665
O4D Eu2 C15A 95.95(14) . .
O4D Eu2 O5A 119.75(13) . .
O4D Eu2 O5A 119.75(13) 8_665 8_665
O4D Eu2 O5A 77.42(13) . 8_665
O4D Eu2 O5A 77.42(13) 8_665 .
O4D Eu2 O4D 67.85(16) 8_665 .
O6 Eu2 Eu1 143.6(2) . .
O6 Eu2 Eu1 128.1(2) . 8_665
O6 Eu2 C15A 88.6(3) . 8_665
O6 Eu2 C15A 103.2(3) . .
O6 Eu2 O5A 85.8(3) . .
O6 Eu2 O5A 75.0(3) . 8_665
O6 Eu2 O4D 143.9(3) . 8_665
O6 Eu2 O4D 146.5(3) . .
N1A C1A C2A 116.8(5) . .
O1A C1A C2A 123.9(5) . .
O1A C1A N1A 119.2(5) . .
C3A C2A C1A 120.3(5) . .
C6A C2A C1A 119.7(6) . .
C6A C2A C3A 120.0(6) . .
C2A C3A C4A 121.0(5) . .
C2A C3A C9A 120.3(6) . .
C9A C3A C4A 118.7(6) . .
C3A C4A C5A 119.8(5) . .
C12A C4A C3A 120.7(6) . .
C12A C4A C5A 119.5(6) . .
N1A C5A C4A 116.3(5) . .
O2A C5A C4A 124.4(5) . .
O2A C5A N1A 119.4(5) . .
C2A C6A H6A 119.9 . .
C2A C6A C7A 120.2(6) . .
C7A C6A H6A 119.9 . .
C6A C7A H7AA 119.9 . .
C8A C7A C6A 120.2(6) . .
C8A C7A H7AA 119.9 . .
C7A C8A H8A 119.1 . .
C7A C8A C9A 121.7(6) . .
C9A C8A H8A 119.1 . .
C8A C9A C3A 117.5(6) . .
C10A C9A C3A 118.8(6) . .
C10A C9A C8A 123.6(6) . .
C9A C10A H10A 119.1 . .
C11A C10A C9A 121.7(6) . .
C11A C10A H10A 119.1 . .
C10A C11A H11A 119.9 . .
C10A C11A C12A 120.2(7) . .
C12A C11A H11A 119.9 . .
C4A C12A C11A 119.8(6) . .
C4A C12A H12A 120.1 . .
C11A C12A H12A 120.1 . .
C14A C13A H13A 107.1 . .
C14A C13A C15A 114.4(5) . .
C15A C13A H13A 107.1 . .
N1A C13A H13A 107.1 . .
N1A C13A C14A 110.8(4) . .
N1A C13A C15A 109.9(4) . .
C13A C14A H14A 110.0 . .
C13A C14A H14B 110.0 . .
H14A C14A H14B 108.4 . .
O3A C14A C13A 108.4(4) . .
O3A C14A H14A 110.0 . .
O3A C14A H14B 110.0 . .
C13A C15A Eu2 172.1(4) . .
O4A C15A Eu2 56.4(3) . .
O4A C15A C13A 116.0(5) . .
O5A C15A Eu2 64.4(3) . .
O5A C15A C13A 123.3(5) . .
O5A C15A O4A 120.6(5) . .
C1A N1A C5A 125.2(5) . .
C1A N1A C13A 118.8(5) . .
C5A N1A C13A 115.9(4) . .
Eu1 O3A H3A 113(6) . .
C14A O3A Eu1 125.8(3) . .
C14A O3A H3A 112(6) . .
Eu1 O4A Eu2 111.97(14) . .
C15A O4A Eu1 148.1(3) . .
C15A O4A Eu2 97.3(3) . .
C15A O5A Eu2 89.9(3) . .
N1B C1B C2B 116.2(6) . .
O1B C1B C2B 123.2(7) . .
O1B C1B N1B 120.6(6) . .
C3B C2B C1B 120.5(6) . .
C6B C2B C1B 119.1(7) . .
C6B C2B C3B 120.3(6) . .
C2B C3B C4B 121.1(6) . .
C2B C3B C9B 120.1(6) . .
C4B C3B C9B 118.9(6) . .
C3B C4B C5B 119.3(6) . .
C12B C4B C3B 121.0(6) . .
C12B C4B C5B 119.7(5) . .
N1B C5B C4B 118.5(5) . .
O2B C5B C4B 122.4(6) . .
O2B C5B N1B 119.1(5) . .
C2B C6B H6B 120.2 . .
C2B C6B C7B 119.7(8) . .
C7B C6B H6B 120.2 . .
C6B C7B H7BB 119.4 . .
C8B C7B C6B 121.2(7) . .
C8B C7B H7BB 119.4 . .
C7B C8B H8B 119.6 . .
C7B C8B C9B 120.7(6) . .
C9B C8B H8B 119.6 . .
C8B C9B C3B 117.9(6) . .
C10B C9B C3B 118.9(6) . .
C10B C9B C8B 123.2(6) . .
C9B C10B H10B 119.5 . .
C11B C10B C9B 121.0(6) . .
C11B C10B H10B 119.5 . .
C10B C11B H11B 119.5 . .
C10B C11B C12B 121.1(7) . .
C12B C11B H11B 119.5 . .
C4B C12B C11B 119.2(6) . .
C4B C12B H12B 120.4 . .
C11B C12B H12B 120.4 . .
C14B C13B H13B 106.8 . .
C14B C13B C15B 113.0(5) . .
C15B C13B H13B 106.8 . .
N1B C13B H13B 106.8 . .
N1B C13B C14B 112.4(5) . .
N1B C13B C15B 110.6(5) . .
C13B C14B H14C 109.5 . .
C13B C14B H14D 109.5 . .
H14C C14B H14D 108.0 . .
O3B C14B C13B 110.9(6) . .
O3B C14B H14C 109.5 . .
O3B C14B H14D 109.5 . .
O4B C15B C13B 117.8(5) . .
O4B C15B O5B 126.6(5) . .
O5B C15B C13B 115.4(5) . .
C1B N1B C13B 117.5(5) . .
C5B N1B C1B 124.3(5) . .
C5B N1B C13B 118.3(5) . .
C15B O4B Eu1 134.5(4) . .
C15B O5B Eu2 133.7(4) . .
N1C C1C C2C 117.4(6) . .
O1C C1C C2C 122.7(6) . .
O1C C1C N1C 119.9(6) . .
C3C C2C C1C 119.3(6) . .
C6C C2C C1C 120.6(6) . .
C6C C2C C3C 120.1(7) . .
C2C C3C C4C 121.5(6) . .
C2C C3C C9C 119.7(6) . .
C4C C3C C9C 118.8(6) . .
C3C C4C C5C 119.5(6) . .
C12C C4C C3C 120.9(6) . .
C12C C4C C5C 119.6(6) . .
N1C C5C C4C 117.8(6) . .
O2C C5C C4C 123.8(6) . .
O2C C5C N1C 118.5(6) . .
C2C C6C H6C 119.9 . .
C2C C6C C7C 120.2(8) . .
C7C C6C H6C 119.9 . .
C6C C7C H7CC 119.7 . .
C8C C7C C6C 120.7(8) . .
C8C C7C H7CC 119.7 . .
C7C C8C H8C 119.4 . .
C7C C8C C9C 121.2(7) . .
C9C C8C H8C 119.4 . .
C8C C9C C3C 118.0(7) . .
C8C C9C C10C 123.6(7) . .
C10C C9C C3C 118.3(7) . .
C9C C10C H10C 119.3 . .
C11C C10C C9C 121.4(7) . .
C11C C10C H10C 119.3 . .
C10C C11C H11C 120.1 . .
C10C C11C C12C 119.8(7) . .
C12C C11C H11C 120.1 . .
C4C C12C C11C 120.8(7) . .
C4C C12C H12C 119.6 . .
C11C C12C H12C 119.6 . .
C14C C13C H13C 106.8 . .
C14C C13C C15C 114.0(10) . .
C15C C13C H13C 106.8 . .
N1C C13C H13C 106.8 . .
N1C C13C C14C 111.1(9) . .
N1C C13C C15C 110.8(5) . .
C13C C14C H14E 108.5 . .
C13C C14C H14F 108.5 . .
H14E C14C H14F 107.5 . .
O3C C14C C13C 115.1(13) . .
O3C C14C H14E 108.5 . .
O3C C14C H14F 108.5 . .
C14Z C13Z H13Z 103.3 . .
C14Z C13Z C15C 116.9(9) . .
C14Z C13Z N1C 117.0(11) . .
C15C C13Z H13Z 103.3 . .
N1C C13Z H13Z 103.3 . .
N1C C13Z C15C 110.8(5) . .
C13Z C14Z H14G 110.3 . .
C13Z C14Z H14H 110.3 . .
H14G C14Z H14H 108.5 . .
O3Z C14Z C13Z 107.2(12) . .
O3Z C14Z H14G 110.3 . .
O3Z C14Z H14H 110.3 . .
O4C C15C C13C 118.2(5) . .
O4C C15C C13Z 118.2(5) . .
O4C C15C O5C 122.9(5) . .
O5C C15C C13C 118.9(5) . .
O5C C15C C13Z 118.9(5) . .
C1C N1C C5C 124.2(6) . .
C1C N1C C13C 118.7(5) . .
C1C N1C C13Z 118.7(5) . .
C5C N1C C13C 117.0(5) . .
C5C N1C C13Z 117.0(5) . .
C15C O4C Eu1 92.1(3) . .
C15C O5C Eu1 91.7(3) . .
N1D C1D C2D 116.2(5) . .
O1D C1D C2D 124.2(5) . .
O1D C1D N1D 119.7(6) . .
C3D C2D C1D 120.0(5) . .
C6D C2D C1D 119.9(6) . .
C6D C2D C3D 120.1(6) . .
C2D C3D C9D 119.5(6) . .
C4D C3D C2D 121.3(5) . .
C4D C3D C9D 119.1(6) . .
C3D C4D C5D 119.2(5) . .
C12D C4D C3D 120.9(5) . .
C12D C4D C5D 119.8(5) . .
N1D C5D C4D 118.0(5) . .
O2D C5D C4D 122.2(5) . .
O2D C5D N1D 119.7(5) . .
C2D C6D H6D 120.0 . .
C2D C6D C7D 120.1(7) . .
C7D C6D H6D 120.0 . .
C6D C7D H7D 119.9 . .
C8D C7D C6D 120.3(6) . .
C8D C7D H7D 119.9 . .
C7D C8D H8D 119.3 . .
C7D C8D C9D 121.5(7) . .
C9D C8D H8D 119.3 . .
C8D C9D C3D 118.5(7) . .
C8D C9D C10D 123.1(6) . .
C10D C9D C3D 118.4(6) . .
C9D C10D H10D 119.5 . .
C11D C10D C9D 120.9(6) . .
C11D C10D H10D 119.5 . .
C10D C11D H11D 120.2 . .
C10D C11D C12D 119.7(6) . .
C12D C11D H11D 120.2 . .
C4D C12D C11D 120.9(6) . .
C4D C12D H12D 119.5 . .
C11D C12D H12D 119.5 . .
C14D C13D H13D 106.1 . .
C14D C13D C15D 114.7(5) . .
C15D C13D H13D 106.1 . .
N1D C13D H13D 106.1 . .
N1D C13D C14D 113.4(5) . .
N1D C13D C15D 109.6(4) . .
C13D C14D H14I 109.7 . .
C13D C14D H14J 109.7 . .
H14I C14D H14J 108.2 . .
O3D C14D C13D 109.6(5) . .
O3D C14D H14I 109.7 . .
O3D C14D H14J 109.7 . .
C13D C15D Eu1 95.4(3) . .
O4D C15D Eu1 43.9(2) . .
O4D C15D C13D 115.7(5) . .
O5D C15D Eu1 130.3(3) . .
O5D C15D C13D 118.3(5) . .
O5D C15D O4D 125.9(5) . .
C1D N1D C13D 117.1(5) . .
C5D N1D C1D 124.4(5) . .
C5D N1D C13D 118.3(5) . .
C5D O2D Eu1 146.3(4) . .
Eu1 O3D H3D 108(6) . .
C14D O3D Eu1 122.5(3) . .
C14D O3D H3D 108(6) . .
Eu1 O4D Eu2 104.99(13) . .
C15D O4D Eu1 114.9(3) . .
C15D O4D Eu2 134.4(3) . .
C15D O5D Eu1 133.6(3) . 8_665
C1S O6 Eu2 134.1(12) . .
O6 C1S H1SA 106.8 . .
O6 C1S H1SB 106.8 . .
O6 C1S C2S 122(2) . .
H1SA C1S H1SB 106.7 . .
C2S C1S H1SA 106.8 . .
C2S C1S H1SB 106.8 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
H7A O7 H7B 123(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 Eu2 3.9486(4) .
Eu1 O3A 2.471(4) .
Eu1 O4A 2.372(4) .
Eu1 O4B 2.365(4) .
Eu1 O4C 2.468(4) .
Eu1 O5C 2.475(4) .
Eu1 C15D 3.211(5) .
Eu1 O2D 2.479(4) .
Eu1 O3D 2.463(4) .
Eu1 O4D 2.454(3) .
Eu1 O5D 2.460(4) 8_665
Eu2 Eu1 3.9486(4) 8_665
Eu2 C15A 2.848(6) 8_665
Eu2 C15A 2.848(6) .
Eu2 O4A 2.392(4) 8_665
Eu2 O4A 2.392(3) .
Eu2 O5A 2.568(4) 8_665
Eu2 O5A 2.568(4) .
Eu2 O5B 2.359(4) 8_665
Eu2 O5B 2.360(4) .
Eu2 O4D 2.523(4) .
Eu2 O4D 2.523(4) 8_665
Eu2 O6 2.416(9) .
C1A C2A 1.465(8) .
C1A N1A 1.398(7) .
C1A O1A 1.221(7) .
C2A C3A 1.401(8) .
C2A C6A 1.381(9) .
C3A C4A 1.429(8) .
C3A C9A 1.423(8) .
C4A C5A 1.463(8) .
C4A C12A 1.372(9) .
C5A N1A 1.410(8) .
C5A O2A 1.218(7) .
C6A H6A 0.9500 .
C6A C7A 1.404(9) .
C7A H7AA 0.9500 .
C7A C8A 1.360(10) .
C8A H8A 0.9500 .
C8A C9A 1.415(9) .
C9A C10A 1.405(10) .
C10A H10A 0.9500 .
C10A C11A 1.358(10) .
C11A H11A 0.9500 .
C11A C12A 1.423(10) .
C12A H12A 0.9500 .
C13A H13A 1.0000 .
C13A C14A 1.511(8) .
C13A C15A 1.518(7) .
C13A N1A 1.472(7) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A O3A 1.450(7) .
C15A O4A 1.272(7) .
C15A O5A 1.235(7) .
O3A H3A 0.82(3) .
C1B C2B 1.494(9) .
C1B N1B 1.412(8) .
C1B O1B 1.207(9) .
C2B C3B 1.399(9) .
C2B C6B 1.371(10) .
C3B C4B 1.417(9) .
C3B C9B 1.417(9) .
C4B C5B 1.474(8) .
C4B C12B 1.368(9) .
C5B N1B 1.387(8) .
C5B O2B 1.223(7) .
C6B H6B 0.9500 .
C6B C7B 1.395(10) .
C7B H7BB 0.9500 .
C7B C8B 1.359(11) .
C8B H8B 0.9500 .
C8B C9B 1.409(10) .
C9B C10B 1.407(10) .
C10B H10B 0.9500 .
C10B C11B 1.350(11) .
C11B H11B 0.9500 .
C11B C12B 1.417(10) .
C12B H12B 0.9500 .
C13B H13B 1.0000 .
C13B C14B 1.500(9) .
C13B C15B 1.546(7) .
C13B N1B 1.483(7) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B O3B 1.405(8) .
C15B O4B 1.247(7) .
C15B O5B 1.256(7) .
C1C C2C 1.479(10) .
C1C N1C 1.395(8) .
C1C O1C 1.233(8) .
C2C C3C 1.408(9) .
C2C C6C 1.370(10) .
C3C C4C 1.408(9) .
C3C C9C 1.423(9) .
C4C C5C 1.466(9) .
C4C C12C 1.371(9) .
C5C N1C 1.396(8) .
C5C O2C 1.224(8) .
C6C H6C 0.9500 .
C6C C7C 1.397(11) .
C7C H7CC 0.9500 .
C7C C8C 1.360(13) .
C8C H8C 0.9500 .
C8C C9C 1.403(11) .
C9C C10C 1.413(11) .
C10C H10C 0.9500 .
C10C C11C 1.373(12) .
C11C H11C 0.9500 .
C11C C12C 1.386(11) .
C12C H12C 0.9500 .
C13C H13C 1.0000 .
C13C C14C 1.482(13) .
C13C C15C 1.529(8) .
C13C N1C 1.475(8) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C14C O3C 1.452(13) .
C13Z H13Z 1.0000 .
C13Z C14Z 1.458(14) .
C13Z C15C 1.529(8) .
C13Z N1C 1.475(8) .
C14Z H14G 0.9900 .
C14Z H14H 0.9900 .
C14Z O3Z 1.424(13) .
C15C O4C 1.254(7) .
C15C O5C 1.258(7) .
C1D C2D 1.461(9) .
C1D N1D 1.422(7) .
C1D O1D 1.215(7) .
C2D C3D 1.417(9) .
C2D C6D 1.391(8) .
C3D C4D 1.409(9) .
C3D C9D 1.421(9) .
C4D C5D 1.462(8) .
C4D C12D 1.361(9) .
C5D N1D 1.379(7) .
C5D O2D 1.235(7) .
C6D H6D 0.9500 .
C6D C7D 1.401(9) .
C7D H7D 0.9500 .
C7D C8D 1.372(11) .
C8D H8D 0.9500 .
C8D C9D 1.409(9) .
C9D C10D 1.412(10) .
C10D H10D 0.9500 .
C10D C11D 1.387(10) .
C11D H11D 0.9500 .
C11D C12D 1.391(9) .
C12D H12D 0.9500 .
C13D H13D 1.0000 .
C13D C14D 1.516(8) .
C13D C15D 1.541(7) .
C13D N1D 1.476(7) .
C14D H14I 0.9900 .
C14D H14J 0.9900 .
C14D O3D 1.429(7) .
C15D O4D 1.283(6) .
C15D O5D 1.232(6) .
O3D H3D 0.83(3) .
O5D Eu1 2.460(4) 8_665
O6 C1S 1.436(12) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.46(2) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
O7 H7A 0.88(7) .
O7 H7B 0.84(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3A H3A O2C 0.82(3) 1.84(3) 2.649(6) 171(8) .
O3D H3D O7 0.83(3) 1.87(4) 2.666(6) 159(8) .
O7 H7A O2B 0.88(7) 1.88(8) 2.742(7) 169(7) .
O7 H7B O8 0.84(2) 1.89(5) 2.664(9) 153(10) 5_565
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_4
Eu1 C15D O4D Eu2 148.6(5) .
Eu1 C15D O5D Eu1 -62.1(6) 8_665
Eu2 C15A O4A Eu1 156.7(7) .
Eu2 O6 C1S C2S -120(2) .
C1A C2A C3A C4A 4.1(8) .
C1A C2A C3A C9A -177.4(5) .
C1A C2A C6A C7A 179.0(6) .
C2A C1A N1A C5A -4.9(8) .
C2A C1A N1A C13A 178.7(5) .
C2A C3A C4A C5A 0.7(9) .
C2A C3A C4A C12A 179.6(6) .
C2A C3A C9A C8A -2.0(8) .
C2A C3A C9A C10A -179.1(5) .
C2A C6A C7A C8A -1.2(9) .
C3A C2A C6A C7A -0.1(9) .
C3A C4A C5A N1A -7.1(8) .
C3A C4A C5A O2A 173.8(5) .
C3A C4A C12A C11A 0.0(10) .
C3A C9A C10A C11A -0.9(9) .
C4A C3A C9A C8A 176.5(5) .
C4A C3A C9A C10A -0.7(8) .
C4A C5A N1A C1A 9.5(8) .
C4A C5A N1A C13A -174.0(5) .
C5A C4A C12A C11A 178.9(6) .
C6A C2A C3A C4A -176.7(6) .
C6A C2A C3A C9A 1.7(8) .
C6A C7A C8A C9A 0.9(10) .
C7A C8A C9A C3A 0.7(9) .
C7A C8A C9A C10A 177.7(6) .
C8A C9A C10A C11A -177.9(6) .
C9A C3A C4A C5A -177.8(5) .
C9A C3A C4A C12A 1.1(9) .
C9A C10A C11A C12A 2.1(10) .
C10A C11A C12A C4A -1.6(11) .
C12A C4A C5A N1A 174.0(6) .
C12A C4A C5A O2A -5.1(10) .
C13A C14A O3A Eu1 -74.9(5) .
C13A C15A O4A Eu1 -25.8(9) .
C13A C15A O4A Eu2 177.5(4) .
C13A C15A O5A Eu2 -178.1(5) .
C14A C13A C15A O4A -21.6(7) .
C14A C13A C15A O5A 161.5(5) .
C14A C13A N1A C1A 98.6(6) .
C14A C13A N1A C5A -78.2(6) .
C15A C13A C14A O3A 64.2(6) .
C15A C13A N1A C1A -134.0(5) .
C15A C13A N1A C5A 49.3(6) .
N1A C1A C2A C3A -2.2(8) .
N1A C1A C2A C6A 178.6(5) .
N1A C13A C14A O3A -170.9(4) .
N1A C13A C15A O4A -147.0(5) .
N1A C13A C15A O5A 36.1(7) .
O1A C1A C2A C3A 177.3(6) .
O1A C1A C2A C6A -1.9(9) .
O1A C1A N1A C5A 175.6(5) .
O1A C1A N1A C13A -0.9(8) .
O2A C5A N1A C1A -171.4(5) .
O2A C5A N1A C13A 5.1(7) .
O4A C15A O5A Eu2 5.2(5) .
O5A C15A O4A Eu1 151.2(5) .
O5A C15A O4A Eu2 -5.6(6) .
C1B C2B C3B C4B -3.4(10) .
C1B C2B C3B C9B 175.6(6) .
C1B C2B C6B C7B -175.4(7) .
C2B C1B N1B C5B 3.6(9) .
C2B C1B N1B C13B -176.3(5) .
C2B C3B C4B C5B 2.0(9) .
C2B C3B C4B C12B 180.0(6) .
C2B C3B C9B C8B 0.2(9) .
C2B C3B C9B C10B 180.0(6) .
C2B C6B C7B C8B -0.8(13) .
C3B C2B C6B C7B 1.3(11) .
C3B C4B C5B N1B 2.1(8) .
C3B C4B C5B O2B -178.4(6) .
C3B C4B C12B C11B -1.1(9) .
C3B C9B C10B C11B 1.2(10) .
C4B C3B C9B C8B 179.2(5) .
C4B C3B C9B C10B -1.0(9) .
C4B C5B N1B C1B -5.0(9) .
C4B C5B N1B C13B 175.0(5) .
C5B C4B C12B C11B 176.9(5) .
C6B C2B C3B C4B 180.0(6) .
C6B C2B C3B C9B -1.0(10) .
C6B C7B C8B C9B 0.0(12) .
C7B C8B C9B C3B 0.3(10) .
C7B C8B C9B C10B -179.5(7) .
C8B C9B C10B C11B -179.0(6) .
C9B C3B C4B C5B -177.0(5) .
C9B C3B C4B C12B 1.0(8) .
C9B C10B C11B C12B -1.4(10) .
C10B C11B C12B C4B 1.3(10) .
C12B C4B C5B N1B -176.0(5) .
C12B C4B C5B O2B 3.6(9) .
C13B C15B O4B Eu1 -157.2(4) .
C13B C15B O5B Eu2 133.1(5) .
C14B C13B C15B O4B -5.1(8) .
C14B C13B C15B O5B 179.0(6) .
C14B C13B N1B C1B 106.4(7) .
C14B C13B N1B C5B -73.6(7) .
C15B C13B C14B O3B 169.4(6) .
C15B C13B N1B C1B -126.3(6) .
C15B C13B N1B C5B 53.8(7) .
N1B C1B C2B C3B 0.7(10) .
N1B C1B C2B C6B 177.3(6) .
N1B C13B C14B O3B -64.5(8) .
N1B C13B C15B O4B -132.2(6) .
N1B C13B C15B O5B 51.9(8) .
O1B C1B C2B C3B -177.8(7) .
O1B C1B C2B C6B -1.1(12) .
O1B C1B N1B C5B -177.9(7) .
O1B C1B N1B C13B 2.2(10) .
O2B C5B N1B C1B 175.4(6) .
O2B C5B N1B C13B -4.6(8) .
O4B C15B O5B Eu2 -42.4(9) .
O5B C15B O4B Eu1 18.2(9) .
C1C C2C C3C C4C -0.2(9) .
C1C C2C C3C C9C -178.7(5) .
C1C C2C C6C C7C 179.4(7) .
C2C C1C N1C C5C 6.8(8) .
C2C C1C N1C C13C -176.8(5) .
C2C C1C N1C C13Z -176.8(5) .
C2C C3C C4C C5C 3.0(9) .
C2C C3C C4C C12C -178.5(6) .
C2C C3C C9C C8C -1.1(9) .
C2C C3C C9C C10C 178.1(5) .
C2C C6C C7C C8C -0.2(12) .
C3C C2C C6C C7C -0.9(11) .
C3C C4C C5C N1C -1.0(8) .
C3C C4C C5C O2C 179.1(5) .
C3C C4C C12C C11C 1.3(9) .
C3C C9C C10C C11C -0.4(9) .
C4C C3C C9C C8C -179.7(6) .
C4C C3C C9C C10C -0.5(9) .
C4C C5C N1C C1C -4.1(8) .
C4C C5C N1C C13C 179.5(5) .
C4C C5C N1C C13Z 179.5(5) .
C5C C4C C12C C11C 179.8(5) .
C6C C2C C3C C4C -179.9(6) .
C6C C2C C3C C9C 1.5(10) .
C6C C7C C8C C9C 0.6(12) .
C7C C8C C9C C3C 0.1(11) .
C7C C8C C9C C10C -179.1(7) .
C8C C9C C10C C11C 178.7(6) .
C9C C3C C4C C5C -178.5(5) .
C9C C3C C4C C12C 0.1(9) .
C9C C10C C11C C12C 1.8(10) .
C10C C11C C12C C4C -2.2(10) .
C12C C4C C5C N1C -179.6(5) .
C12C C4C C5C O2C 0.6(9) .
C13C C15C O4C Eu1 175.2(5) .
C13C C15C O5C Eu1 -175.2(5) .
C14C C13C C15C O4C -23.6(11) .
C14C C13C C15C O5C 157.5(10) .
C14C C13C N1C C1C 113.2(12) .
C14C C13C N1C C5C -70.2(12) .
C13Z C15C O4C Eu1 175.2(5) .
C13Z C15C O5C Eu1 -175.2(5) .
C14Z C13Z C15C O4C -12.4(13) .
C14Z C13Z C15C O5C 168.7(11) .
C14Z C13Z N1C C1C 103.7(10) .
C14Z C13Z N1C C5C -79.7(10) .
C15C C13C C14C O3C 58.0(19) .
C15C C13C N1C C1C -118.9(6) .
C15C C13C N1C C5C 57.7(7) .
C15C C13Z C14Z O3Z 154.4(11) .
C15C C13Z N1C C1C -118.9(6) .
C15C C13Z N1C C5C 57.7(7) .
N1C C1C C2C C3C -4.6(8) .
N1C C1C C2C C6C 175.2(6) .
N1C C13C C14C O3C -175.9(13) .
N1C C13C C15C O4C -149.9(5) .
N1C C13C C15C O5C 31.2(7) .
N1C C13Z C14Z O3Z -70.7(17) .
N1C C13Z C15C O4C -149.9(5) .
N1C C13Z C15C O5C 31.2(7) .
O1C C1C C2C C3C 177.8(6) .
O1C C1C C2C C6C -2.5(10) .
O1C C1C N1C C5C -175.4(6) .
O1C C1C N1C C13C 0.9(9) .
O1C C1C N1C C13Z 0.9(9) .
O2C C5C N1C C1C 175.8(5) .
O2C C5C N1C C13C -0.6(8) .
O2C C5C N1C C13Z -0.6(8) .
O4C C15C O5C Eu1 5.9(6) .
O5C C15C O4C Eu1 -6.0(6) .
C1D C2D C3D C4D 2.4(8) .
C1D C2D C3D C9D 179.3(5) .
C1D C2D C6D C7D 178.5(5) .
C2D C1D N1D C5D -10.6(8) .
C2D C1D N1D C13D 174.2(5) .
C2D C3D C4D C5D -2.9(8) .
C2D C3D C4D C12D 175.2(5) .
C2D C3D C9D C8D 2.2(9) .
C2D C3D C9D C10D -176.4(6) .
C2D C6D C7D C8D 2.1(10) .
C3D C2D C6D C7D -1.2(8) .
C3D C4D C5D N1D -3.2(8) .
C3D C4D C5D O2D 179.5(5) .
C3D C4D C12D C11D 0.8(9) .
C3D C9D C10D C11D 1.3(10) .
C4D C3D C9D C8D 179.2(6) .
C4D C3D C9D C10D 0.6(9) .
C4D C5D N1D C1D 10.3(8) .
C4D C5D N1D C13D -174.5(5) .
C4D C5D O2D Eu1 -136.3(5) .
C5D C4D C12D C11D 178.9(6) .
C6D C2D C3D C4D -177.9(5) .
C6D C2D C3D C9D -1.0(8) .
C6D C7D C8D C9D -0.8(10) .
C7D C8D C9D C3D -1.3(10) .
C7D C8D C9D C10D 177.2(6) .
C8D C9D C10D C11D -177.2(6) .
C9D C3D C4D C5D -179.8(5) .
C9D C3D C4D C12D -1.7(9) .
C9D C10D C11D C12D -2.1(11) .
C10D C11D C12D C4D 1.1(10) .
C12D C4D C5D N1D 178.7(5) .
C12D C4D C5D O2D 1.4(8) .
C13D C14D O3D Eu1 55.4(5) .
C13D C15D O4D Eu1 69.6(5) .
C13D C15D O4D Eu2 -141.8(4) .
C13D C15D O5D Eu1 171.2(3) 8_665
C14D C13D C15D Eu1 43.6(5) .
C14D C13D C15D O4D 2.9(7) .
C14D C13D C15D O5D -174.3(5) .
C14D C13D N1D C1D 87.6(6) .
C14D C13D N1D C5D -87.9(6) .
C15D C13D C14D O3D -69.6(6) .
C15D C13D N1D C1D -142.7(5) .
C15D C13D N1D C5D 41.8(7) .
N1D C1D C2D C3D 3.9(8) .
N1D C1D C2D C6D -175.8(5) .
N1D C5D O2D Eu1 46.5(9) .
N1D C13D C14D O3D 57.4(6) .
N1D C13D C15D Eu1 -85.3(4) .
N1D C13D C15D O4D -126.1(5) .
N1D C13D C15D O5D 56.8(6) .
O1D C1D C2D C3D -176.8(5) .
O1D C1D C2D C6D 3.5(9) .
O1D C1D N1D C5D 170.1(5) .
O1D C1D N1D C13D -5.1(8) .
O2D C5D N1D C1D -172.4(5) .
O2D C5D N1D C13D 2.8(8) .
O4D C15D O5D Eu1 -5.6(8) 8_665
O5D C15D O4D Eu1 -113.5(5) .
O5D C15D O4D Eu2 35.1(8) .
