#------------------------------------------------------------------------------
#$Date: 2019-02-24 01:04:55 +0100 (dom 24 de feb de 2019) $
#$Revision: 213818 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/91/7049137.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_7049137
loop_
_publ_author_name
'Yan, Qianqian'
'Zhou, Lipeng'
'Zhou, Haiyue'
'Wang, Zhuo'
'Cai, Li-Xuan'
'Guo, Xiao-Qing'
'Sun, Xiaoqi'
'Sun, Qing-Fu'
_publ_section_title
;
 Metallopolymers Cross-Linked with Self-Assembled Ln4L4 Cages
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT05015E
_journal_year                    2019
_chemical_formula_sum            'C276 H204 Cl11 Eu4 N36 O68'
_chemical_formula_weight         6110.53
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-12-04 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1924(19)
_cell_length_b                   62.679(10)
_cell_length_c                   95.062(13)
_cell_measurement_reflns_used    57632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.298
_cell_measurement_theta_min      0.891
_cell_volume                     90522(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement.details
' 1.00 degrees, 6.4 sec, detector distance 200.00 mm'
_diffrn_measurement_device_type  CCD
_diffrn_measurement.method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7388
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            57632
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        15.298
_diffrn_reflns_theta_max         15.298
_diffrn_reflns_theta_min         0.891
_diffrn_source                   SSRF
_exptl_absorpt_coefficient_mu    0.730
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_description       needle
_exptl_crystal_F_000             24760
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     1528
_refine_ls_restrained_S_all      2.136
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.1634
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4469
_refine_ls_wR_factor_ref         0.4808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3382
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt05015e2.cif
_cod_data_source_block           fddd_sq
_cod_original_cell_volume        90523(22)
_cod_database_code               7049137
_shelx_shelxl_version_number     2016/4
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
EU1 Eu 0.23608(16) 0.21808(4) 0.05926(2) 0.125(2) Uani 1 1 d . . .
C1 C 0.015(4) -0.0303(8) 0.2764(5) 0.30(3) Uani 1 1 d D U .
H1A H 0.061853 -0.039591 0.277517 0.354 Uiso 1 1 calc R U .
H1B H -0.029970 -0.029975 0.283136 0.354 Uiso 1 1 calc R U .
C2 C 0.011(3) -0.0168(7) 0.2647(4) 0.240(18) Uani 1 1 d D U .
H2 H -0.035626 -0.007328 0.263352 0.288 Uiso 1 1 calc R U .
C3 C 0.087(2) -0.0186(6) 0.2545(3) 0.226(15) Uani 1 1 d DG U .
C4 C 0.158(3) -0.0323(5) 0.2558(3) 0.213(15) Uani 1 1 d G U .
H4 H 0.162585 -0.041385 0.263445 0.255 Uiso 1 1 calc R U .
C5 C 0.224(2) -0.0323(5) 0.2456(4) 0.204(14) Uani 1 1 d G U .
H5 H 0.271961 -0.041408 0.246414 0.245 Uiso 1 1 calc R U .
C6 C 0.218(2) -0.0187(6) 0.2341(3) 0.186(13) Uani 1 1 d G U .
C7 C 0.146(3) -0.0050(6) 0.2328(3) 0.199(14) Uani 1 1 d G U .
H7 H 0.142073 0.004112 0.225081 0.239 Uiso 1 1 calc R U .
C8 C 0.081(2) -0.0050(6) 0.2430(4) 0.212(15) Uani 1 1 d G U .
H8 H 0.032696 0.004136 0.242112 0.255 Uiso 1 1 calc R U .
N9 N 0.281(3) -0.0182(7) 0.2233(4) 0.175(11) Uani 1 1 d . U .
H9 H 0.310202 -0.029843 0.222409 0.210 Uiso 1 1 calc R U .
C10 C 0.306(2) -0.0011(6) 0.2133(5) 0.162(12) Uani 1 1 d D U .
O11 O 0.2509(19) 0.0126(5) 0.2124(3) 0.159(11) Uani 1 1 d D U .
N12 N 0.3569(14) 0.0048(3) 0.1909(3) 0.149(11) Uani 1 1 d G U .
C13 C 0.3699(18) -0.0079(5) 0.2027(3) 0.165(11) Uani 1 1 d G U .
C14 C 0.435(2) -0.0234(5) 0.2026(3) 0.194(14) Uani 1 1 d G U .
H14 H 0.444183 -0.031927 0.210539 0.233 Uiso 1 1 calc R U .
C15 C 0.4879(19) -0.0262(5) 0.1908(4) 0.197(14) Uani 1 1 d G U .
H15 H 0.531758 -0.036549 0.190779 0.236 Uiso 1 1 calc R U .
C16 C 0.4749(19) -0.0135(5) 0.1790(3) 0.187(13) Uani 1 1 d G U .
H16 H 0.509966 -0.015340 0.171084 0.225 Uiso 1 1 calc R U .
C17 C 0.4093(19) 0.0020(4) 0.1790(3) 0.161(11) Uani 1 1 d G U .
C18 C 0.388(3) 0.0162(6) 0.1678(5) 0.135(11) Uani 1 1 d D U .
O19 O 0.327(2) 0.0285(5) 0.1695(3) 0.138(10) Uani 1 1 d D U .
N20 N 0.447(2) 0.0186(5) 0.1583(3) 0.126(10) Uani 1 1 d . U .
H20 H 0.493654 0.010770 0.159010 0.151 Uiso 1 1 calc R U .
C21 C 0.4441(17) 0.0327(4) 0.1472(3) 0.133(11) Uani 1 1 d G U .
C22 C 0.4959(18) 0.0269(4) 0.1357(3) 0.156(12) Uani 1 1 d G U .
H22 H 0.529045 0.014439 0.136025 0.187 Uiso 1 1 calc R U .
C23 C 0.4982(18) 0.0398(5) 0.1238(3) 0.148(12) Uani 1 1 d G U .
H23 H 0.532812 0.035930 0.116164 0.177 Uiso 1 1 calc R U .
C24 C 0.4486(17) 0.0584(4) 0.1234(3) 0.118(10) Uani 1 1 d G U .
C25 C 0.3968(18) 0.0642(4) 0.1348(3) 0.143(12) Uani 1 1 d G U .
H25 H 0.363666 0.076631 0.134491 0.172 Uiso 1 1 calc R U .
C26 C 0.3946(18) 0.0513(5) 0.1467(3) 0.158(12) Uani 1 1 d G U .
H26 H 0.359897 0.055140 0.154352 0.189 Uiso 1 1 calc R U .
C27 C 0.455(2) 0.0711(6) 0.1105(4) 0.097(9) Uani 1 1 d . U .
C28 C 0.524(3) 0.0711(6) 0.1008(4) 0.102(10) Uani 1 1 d . U .
H28 H 0.570131 0.061556 0.102370 0.123 Uiso 1 1 calc R U .
C29 C 0.531(3) 0.0846(7) 0.0888(4) 0.118(10) Uani 1 1 d . U .
C30 C 0.467(3) 0.1010(7) 0.0880(4) 0.099(10) Uani 1 1 d . U .
H30 H 0.473950 0.111674 0.081319 0.119 Uiso 1 1 calc R U .
C31 C 0.397(3) 0.1016(7) 0.0966(4) 0.094(9) Uani 1 1 d . U .
C32 C 0.393(2) 0.0888(6) 0.1080(4) 0.092(9) Uani 1 1 d . U .
H32 H 0.349517 0.091249 0.114635 0.111 Uiso 1 1 calc R U .
C33 C 0.6064(17) 0.0835(6) 0.0787(3) 0.162(12) Uani 1 1 d G U .
C34 C 0.667(2) 0.0670(5) 0.0797(3) 0.196(14) Uani 1 1 d G U .
H34 H 0.661458 0.056679 0.086635 0.235 Uiso 1 1 calc R U .
C35 C 0.737(2) 0.0661(6) 0.0703(4) 0.201(14) Uani 1 1 d G U .
H35 H 0.778208 0.055062 0.070941 0.241 Uiso 1 1 calc R U .
C36 C 0.7463(17) 0.0816(6) 0.0599(3) 0.170(12) Uani 1 1 d G U .
C37 C 0.685(2) 0.0980(6) 0.0590(3) 0.188(14) Uani 1 1 d G U .
H37 H 0.691307 0.108397 0.052040 0.226 Uiso 1 1 calc R U .
C38 C 0.615(2) 0.0990(5) 0.0684(4) 0.195(14) Uani 1 1 d G U .
H38 H 0.574556 0.110015 0.067735 0.235 Uiso 1 1 calc R U .
N39 N 0.815(2) 0.0818(7) 0.0504(3) 0.147(10) Uani 1 1 d . U .
H39 H 0.820705 0.093331 0.045591 0.177 Uiso 1 1 calc R U .
C40 C 0.872(4) 0.0669(5) 0.0479(4) 0.131(11) Uani 1 1 d D U .
O41 O 0.8854(17) 0.0533(5) 0.0565(3) 0.111(8) Uani 1 1 d D U .
N42 N 1.015(2) 0.0594(4) 0.0401(2) 0.134(9) Uani 1 1 d G U .
C43 C 0.9401(17) 0.0717(5) 0.0382(3) 0.140(10) Uani 1 1 d G U .
C44 C 0.9371(18) 0.0868(5) 0.0275(3) 0.175(13) Uani 1 1 d G U .
H44 H 0.886822 0.095041 0.026249 0.210 Uiso 1 1 calc R U .
C45 C 1.009(3) 0.0895(5) 0.0187(3) 0.187(13) Uani 1 1 d G U .
H45 H 1.007145 0.099612 0.011526 0.224 Uiso 1 1 calc R U .
C46 C 1.0842(19) 0.0772(5) 0.0206(3) 0.181(13) Uani 1 1 d G U .
H46 H 1.132471 0.079011 0.014679 0.218 Uiso 1 1 calc R U .
C47 C 1.0872(17) 0.0621(4) 0.0313(3) 0.151(11) Uani 1 1 d G U .
C48 C 1.167(4) 0.0470(6) 0.0348(4) 0.157(12) Uani 1 1 d D U .
O49 O 1.148(2) 0.0362(5) 0.0449(4) 0.156(10) Uani 1 1 d D U .
N50 N 1.219(2) 0.0442(7) 0.0259(5) 0.178(12) Uani 1 1 d . U .
H50 H 1.211158 0.050760 0.018066 0.214 Uiso 1 1 calc R U .
C51 C 1.294(2) 0.0310(7) 0.0268(5) 0.235(14) Uani 1 1 d G U .
C52 C 1.302(3) 0.0148(9) 0.0366(5) 0.267(16) Uani 1 1 d G U .
H52 H 1.256898 0.012366 0.043080 0.320 Uiso 1 1 calc R U .
C53 C 1.377(4) 0.0022(7) 0.0369(5) 0.297(18) Uani 1 1 d G U .
H53 H 1.382426 -0.008703 0.043504 0.356 Uiso 1 1 calc R U .
C54 C 1.444(2) 0.0058(7) 0.0273(5) 0.296(17) Uani 1 1 d DG U .
C55 C 1.436(3) 0.0220(9) 0.0174(5) 0.286(17) Uani 1 1 d G U .
H55 H 1.481384 0.024432 0.010955 0.344 Uiso 1 1 calc R U .
C56 C 1.361(4) 0.0346(7) 0.0171(4) 0.270(16) Uani 1 1 d G U .
H56 H 1.355857 0.045500 0.010532 0.324 Uiso 1 1 calc R U .
C57 C 1.526(3) -0.0081(8) 0.0285(6) 0.31(2) Uani 1 1 d D U .
H57 H 1.530670 -0.018789 0.035294 0.372 Uiso 1 1 calc R U .
C58 C 1.593(4) -0.0038(13) 0.0187(8) 0.38(4) Uiso 1 1 d D U .
H58A H 1.585610 0.006996 0.012108 0.452 Uiso 1 1 calc R U .
H58B H 1.644747 -0.011699 0.018880 0.452 Uiso 1 1 calc R U .
C59 C 0.335(3) 0.1179(7) 0.0953(5) 0.127(10) Uani 1 1 d . U .
C60 C 0.321(3) 0.1289(7) 0.0829(5) 0.156(12) Uani 1 1 d . U .
H60 H 0.355099 0.125045 0.075268 0.187 Uiso 1 1 calc R U .
C61 C 0.262(3) 0.1443(7) 0.0808(5) 0.158(12) Uani 1 1 d . U .
H61 H 0.256961 0.150450 0.071983 0.189 Uiso 1 1 calc R U .
C62 C 0.211(3) 0.1511(7) 0.0915(5) 0.132(11) Uani 1 1 d . U .
C63 C 0.221(3) 0.1416(7) 0.1039(5) 0.133(12) Uani 1 1 d . U .
H63 H 0.188344 0.145658 0.111802 0.160 Uiso 1 1 calc R U .
C64 C 0.281(3) 0.1254(7) 0.1043(5) 0.145(12) Uani 1 1 d . U .
H64 H 0.282396 0.118394 0.112942 0.174 Uiso 1 1 calc R U .
N65 N 0.1469(19) 0.1683(5) 0.0901(3) 0.111(9) Uani 1 1 d . U .
H65 H 0.107827 0.169496 0.096553 0.133 Uiso 1 1 calc R U .
C66 C 0.144(2) 0.1816(8) 0.0799(3) 0.118(10) Uani 1 1 d D U .
O67 O 0.2056(17) 0.1861(4) 0.0725(2) 0.112(8) Uani 1 1 d D U .
N68 N 0.1093(14) 0.2192(6) 0.07509(19) 0.150(10) Uani 1 1 d G U .
C69 C 0.0827(18) 0.2007(4) 0.0820(3) 0.136(10) Uani 1 1 d G U .
C70 C 0.006(2) 0.2007(5) 0.0899(3) 0.158(12) Uani 1 1 d G U .
H70 H -0.011941 0.188314 0.094504 0.190 Uiso 1 1 calc R U .
C71 C -0.0446(16) 0.2191(6) 0.0909(3) 0.177(13) Uani 1 1 d G U .
H71 H -0.096011 0.219102 0.096232 0.212 Uiso 1 1 calc R U .
C72 C -0.018(2) 0.2376(5) 0.0840(3) 0.188(13) Uani 1 1 d G U .
H72 H -0.051716 0.249940 0.084741 0.225 Uiso 1 1 calc R U .
C73 C 0.059(2) 0.2376(4) 0.0761(3) 0.169(11) Uani 1 1 d G U .
C74 C 0.093(3) 0.2544(10) 0.0689(4) 0.187(12) Uani 1 1 d D U .
O75 O 0.162(2) 0.2524(5) 0.0622(3) 0.175(11) Uani 1 1 d D U .
N76 N 0.045(3) 0.2701(7) 0.0662(5) 0.227(13) Uani 1 1 d D U .
H76 H -0.006429 0.271177 0.069988 0.273 Uiso 1 1 calc R U .
C77 C 0.080(2) 0.2888(5) 0.0550(4) 0.274(16) Uani 1 1 d G U .
C78 C 0.156(3) 0.3001(7) 0.0580(5) 0.303(18) Uani 1 1 d DG U .
H78 H 0.187562 0.297265 0.066228 0.364 Uiso 1 1 calc R U .
C79 C 0.186(3) 0.3157(7) 0.0488(6) 0.316(19) Uani 1 1 d G U .
H79 H 0.237224 0.323262 0.050776 0.380 Uiso 1 1 calc R U .
C80 C 0.139(4) 0.3199(6) 0.0365(5) 0.332(19) Uani 1 1 d DG U .
C81 C 0.063(4) 0.3086(8) 0.0335(4) 0.325(19) Uani 1 1 d G U .
H81 H 0.031838 0.311481 0.025299 0.390 Uiso 1 1 calc R U .
C82 C 0.033(3) 0.2931(7) 0.0428(5) 0.311(18) Uani 1 1 d DG U .
H82 H -0.017826 0.285483 0.040751 0.373 Uiso 1 1 calc R U .
C83 C 0.178(4) 0.3376(7) 0.0274(6) 0.34(2) Uani 1 1 d D U .
H83 H 0.228999 0.344904 0.030110 0.412 Uiso 1 1 calc R U .
C84 C 0.134(6) 0.3424(11) 0.0147(6) 0.41(4) Uiso 1 1 d D U .
H84A H 0.083040 0.334922 0.012243 0.497 Uiso 1 1 calc R U .
H84B H 0.154799 0.353102 0.008792 0.497 Uiso 1 1 calc R U .
CL1_1 Cl 0.712(2) -0.0024(5) 0.1624(3) 0.425(19) Uani 1 1 d D U .
O2_1 O 0.722(4) -0.0186(10) 0.1761(5) 0.48(3) Uani 1 1 d D U .
O3_1 O 0.609(3) -0.0029(10) 0.1568(6) 0.41(3) Uani 1 1 d D U .
O4_1 O 0.738(4) 0.0223(8) 0.1671(7) 0.50(3) Uani 1 1 d D U .
O5_1 O 0.778(4) -0.0102(11) 0.1496(6) 0.46(3) Uani 1 1 d D U .
CL6_1 Cl 1.2093(16) 0.0653(4) -0.0160(3) 0.324(14) Uani 1 1 d D U .
O7_1 O 1.222(3) 0.0611(9) 0.0009(4) 0.36(2) Uani 1 1 d D U .
O8_1 O 1.296(3) 0.0553(9) -0.0242(6) 0.43(3) Uani 1 1 d D U .
O9_1 O 1.117(3) 0.0564(8) -0.0225(5) 0.35(2) Uani 1 1 d D U .
O10_1 O 1.212(4) 0.0918(6) -0.0188(7) 0.43(3) Uani 1 1 d D U .
CL11_1 Cl 0.125000 0.1885(4) 0.125000 0.183(9) Uani 1 2 d DS TU P
O12_1 O 0.056(2) 0.1743(5) 0.1160(3) 0.178(12) Uani 1 1 d D U .
O13_1 O 0.184(3) 0.2018(6) 0.1128(3) 0.234(15) Uani 1 1 d D U .
CL14_1 Cl 0.625000 0.125000 0.125000 0.63(7) Uani 1 4 d DS TU P
O15_1 O 0.561(8) 0.1137(19) 0.1369(10) 0.61(7) Uani 1 1 d D U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0038 0.0019 '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 0.0074 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0125 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.0793 3.9638 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1599 0.1741 '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
O41 EU1 O11 96.6(8) 14_545 8_544
O41 EU1 O67 75.3(8) 14_545 .
O11 EU1 O67 152.4(10) 8_544 .
O41 EU1 N68 136.8(9) 14_545 .
O11 EU1 N68 126.0(9) 8_544 .
O67 EU1 N68 63.3(11) . .
O41 EU1 O75 152.4(10) 14_545 .
O11 EU1 O75 72.4(11) 8_544 .
O67 EU1 O75 125.6(11) . .
N68 EU1 O75 62.6(11) . .
O41 EU1 O19 71.2(9) 14_545 8_544
O11 EU1 O19 127.4(11) 8_544 8_544
O67 EU1 O19 75.6(9) . 8_544
N68 EU1 O19 86.3(8) . 8_544
O75 EU1 O19 95.1(9) . 8_544
O41 EU1 O49 123.7(12) 14_545 14_545
O11 EU1 O49 70.1(9) 8_544 14_545
O67 EU1 O49 92.3(8) . 14_545
N68 EU1 O49 72.1(9) . 14_545
O75 EU1 O49 77.1(11) . 14_545
O19 EU1 O49 158.2(11) 8_544 14_545
O41 EU1 N12 77.4(8) 14_545 8_544
O11 EU1 N12 65.3(11) 8_544 8_544
O67 EU1 N12 135.1(9) . 8_544
N68 EU1 N12 124.2(8) . 8_544
O75 EU1 N12 75.0(9) . 8_544
O19 EU1 N12 62.1(10) 8_544 8_544
O49 EU1 N12 132.6(9) 14_545 8_544
O41 EU1 N42 62.6(11) 14_545 14_545
O11 EU1 N42 74.0(9) 8_544 14_545
O67 EU1 N42 78.9(7) . 14_545
N68 EU1 N42 117.4(8) . 14_545
O75 EU1 N42 133.2(10) . 14_545
O19 EU1 N42 131.5(10) 8_544 14_545
O49 EU1 N42 61.1(13) 14_545 14_545
N12 EU1 N42 117.9(8) 8_544 14_545
O41 EU1 C10 91.2(7) 14_545 8_544
O11 EU1 C10 19.3(10) 8_544 8_544
O67 EU1 C10 164.2(9) . 8_544
N68 EU1 C10 131.5(9) . 8_544
O75 EU1 C10 69.9(10) . 8_544
O19 EU1 C10 108.2(12) 8_544 8_544
O49 EU1 C10 88.5(10) 14_545 8_544
N12 EU1 C10 46.0(11) 8_544 8_544
N42 EU1 C10 87.7(8) 14_545 8_544
O41 EU1 C40 16.8(11) 14_545 14_545
O11 EU1 C40 89.7(8) 8_544 14_545
O67 EU1 C40 75.0(7) . 14_545
N68 EU1 C40 138.1(9) . 14_545
O75 EU1 C40 159.3(9) . 14_545
O19 EU1 C40 87.6(11) 8_544 14_545
O49 EU1 C40 106.9(13) 14_545 14_545
N12 EU1 C40 88.3(8) 8_544 14_545
N42 EU1 C40 45.8(12) 14_545 14_545
C10 EU1 C40 89.7(6) 8_544 14_545
C1 C2 C3 116(3) . .
C4 C3 C8 120.0 . .
C4 C3 C2 126(3) . .
C8 C3 C2 114(3) . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 N9 117(4) . .
C5 C6 N9 123(4) . .
C8 C7 C6 120.0 . .
C7 C8 C3 120.0 . .
C6 N9 C10 131(4) . .
O11 C10 C13 128(5) . .
O11 C10 N9 113(4) . .
C13 C10 N9 114(3) . .
O11 C10 EU1 41(3) . 8_544
C13 C10 EU1 87(3) . 8_544
N9 C10 EU1 145(2) . 8_544
C10 O11 EU1 119(4) . 8_544
C13 N12 C17 120.0 . .
C13 N12 EU1 119.9(18) . 8_544
C17 N12 EU1 120.1(18) . 8_544
N12 C13 C14 120.0 . .
N12 C13 C10 107(3) . .
C14 C13 C10 133(3) . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
C17 C16 C15 120.0 . .
C16 C17 N12 120.0 . .
C16 C17 C18 126(3) . .
N12 C17 C18 114(3) . .
O19 C18 N20 124(5) . .
O19 C18 C17 117(5) . .
N20 C18 C17 116(4) . .
C18 O19 EU1 127(4) . 8_544
C18 N20 C21 126(4) . .
N20 C21 C22 115(3) . .
N20 C21 C26 125(3) . .
C22 C21 C26 120.0 . .
C23 C22 C21 120.0 . .
C22 C23 C24 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C27 124(3) . .
C23 C24 C27 116(3) . .
C24 C25 C26 120.0 . .
C25 C26 C21 120.0 . .
C28 C27 C24 127(4) . .
C28 C27 C32 112(4) . .
C24 C27 C32 120(4) . .
C27 C28 C29 126(4) . .
C30 C29 C28 115(4) . .
C30 C29 C33 122(4) . .
C28 C29 C33 123(4) . .
C31 C30 C29 122(5) . .
C30 C31 C32 120(5) . .
C30 C31 C59 120(5) . .
C32 C31 C59 119(5) . .
C31 C32 C27 123(4) . .
C34 C33 C38 120.0 . .
C34 C33 C29 120(3) . .
C38 C33 C29 120(3) . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
N39 C36 C35 123(3) . .
N39 C36 C37 117(3) . .
C35 C36 C37 120.0 . .
C38 C37 C36 120.0 . .
C37 C38 C33 120.0 . .
C40 N39 C36 128(4) . .
O41 C40 N39 120(5) . .
O41 C40 C43 118(5) . .
N39 C40 C43 117(4) . .
O41 C40 EU1 35(3) . 14_545
N39 C40 EU1 150(3) . 14_545
C43 C40 EU1 83(3) . 14_545
C40 O41 EU1 128(4) . 14_545
C43 N42 C47 120.0 . .
C43 N42 EU1 118(2) . 14_545
C47 N42 EU1 122(2) . 14_545
C44 C43 N42 120.0 . .
C44 C43 C40 127(3) . .
N42 C43 C40 113(3) . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C47 C46 C45 120.0 . .
C46 C47 N42 120.0 . .
C46 C47 C48 126(3) . .
N42 C47 C48 114(3) . .
N50 C48 O49 130(6) . .
N50 C48 C47 117(5) . .
O49 C48 C47 109(5) . .
C48 O49 EU1 134(4) . 14_545
C48 N50 C51 126(6) . .
C52 C51 C56 120.0 . .
C52 C51 N50 123(5) . .
C56 C51 N50 117(5) . .
C53 C52 C51 120.0 . .
C52 C53 C54 120.0 . .
C55 C54 C53 120.00(5) . .
C55 C54 C57 123(4) . .
C53 C54 C57 117(4) . .
C54 C55 C56 120.0 . .
C55 C56 C51 120.0 . .
C58 C57 C54 115(4) . .
C64 C59 C60 106(5) . .
C64 C59 C31 130(5) . .
C60 C59 C31 123(5) . .
C61 C60 C59 127(5) . .
C60 C61 C62 120(5) . .
C63 C62 C61 118(5) . .
C63 C62 N65 119(5) . .
C61 C62 N65 123(5) . .
C62 C63 C64 115(5) . .
C59 C64 C63 133(5) . .
C66 N65 C62 125(4) . .
O67 C66 N65 124(4) . .
O67 C66 C69 112(4) . .
N65 C66 C69 116(3) . .
C66 O67 EU1 130(3) . .
C69 N68 C73 120.0 . .
C69 N68 EU1 119.7(19) . .
C73 N68 EU1 120.0(19) . .
N68 C69 C70 120.0 . .
N68 C69 C66 114(3) . .
C70 C69 C66 126(3) . .
C71 C70 C69 120.0 . .
C72 C71 C70 120.0 . .
C71 C72 C73 120.0 . .
C74 C73 C72 126(4) . .
C74 C73 N68 114(4) . .
C72 C73 N68 120.0 . .
O75 C74 N76 118(6) . .
O75 C74 C73 120(6) . .
N76 C74 C73 119(4) . .
C74 O75 EU1 123(4) . .
C74 N76 C77 120(4) . .
C78 C77 C82 120.0 . .
C78 C77 N76 120(2) . .
C82 C77 N76 120(2) . .
C79 C78 C77 120.0 . .
C78 C79 C80 120.0 . .
C81 C80 C79 120.0 . .
C81 C80 C83 125(4) . .
C79 C80 C83 115(4) . .
C82 C81 C80 120.0 . .
C81 C82 C77 120.0 . .
C84 C83 C80 117(4) . .
O2_1 CL1_1 O3_1 109.3(12) . .
O2_1 CL1_1 O5_1 109.9(12) . .
O3_1 CL1_1 O5_1 109.2(12) . .
O2_1 CL1_1 O4_1 109.9(12) . .
O3_1 CL1_1 O4_1 109.5(12) . .
O5_1 CL1_1 O4_1 109.2(12) . .
O9_1 CL6_1 O7_1 115(2) . .
O9_1 CL6_1 O8_1 112(2) . .
O7_1 CL6_1 O8_1 108(2) . .
O9_1 CL6_1 O10_1 107(2) . .
O7_1 CL6_1 O10_1 108(2) . .
O8_1 CL6_1 O10_1 106(2) . .
O12_1 CL11_1 O12_1 114(3) 11_454 .
O12_1 CL11_1 O13_1 104.5(16) 11_454 11_454
O12_1 CL11_1 O13_1 107.0(18) . 11_454
O12_1 CL11_1 O13_1 107.0(18) 11_454 .
O12_1 CL11_1 O13_1 104.5(16) . .
O13_1 CL11_1 O13_1 121(3) 11_454 .
O15_1 CL14_1 O15_1 129(9) 14_545 8_544
O15_1 CL14_1 O15_1 108(10) 14_545 11_554
O15_1 CL14_1 O15_1 93(9) 8_544 11_554
O15_1 CL14_1 O15_1 93(9) 14_545 .
O15_1 CL14_1 O15_1 108(10) 8_544 .
O15_1 CL14_1 O15_1 129(9) 11_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
EU1 O41 2.38(3) 14_545
EU1 O11 2.40(3) 8_544
EU1 O67 2.42(3) .
EU1 N68 2.45(2) .
EU1 O75 2.45(3) .
EU1 O19 2.45(3) 8_544
EU1 O49 2.47(3) 14_545
EU1 N12 2.50(2) 8_544
EU1 N42 2.50(3) 14_545
EU1 C10 3.16(5) 8_544
EU1 C40 3.26(5) 14_545
C1 C2 1.40(2) .
C2 C3 1.52(2) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 N9 1.40(4) .
C7 C8 1.3900 .
N9 C10 1.48(5) .
C10 O11 1.20(2) .
C10 C13 1.47(5) .
C10 EU1 3.16(5) 8_544
O11 EU1 2.40(3) 8_544
N12 C13 1.3900 .
N12 C17 1.3900 .
N12 EU1 2.50(2) 8_544
C13 C14 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.43(5) .
C18 O19 1.22(2) .
C18 N20 1.28(5) .
O19 EU1 2.45(3) 8_544
N20 C21 1.38(3) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C27 1.46(4) .
C25 C26 1.3900 .
C27 C28 1.40(4) .
C27 C32 1.47(5) .
C28 C29 1.43(5) .
C29 C30 1.41(5) .
C29 C33 1.49(5) .
C30 C31 1.34(4) .
C31 C32 1.35(4) .
C31 C59 1.40(5) .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C36 N39 1.38(4) .
C36 C37 1.3900 .
C37 C38 1.3900 .
N39 C40 1.30(5) .
C40 O41 1.20(2) .
C40 C43 1.42(5) .
C40 EU1 3.26(5) 14_545
O41 EU1 2.38(3) 14_545
N42 C43 1.3900 .
N42 C47 1.3900 .
N42 EU1 2.50(3) 14_545
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.58(6) .
C48 N50 1.18(5) .
C48 O49 1.21(2) .
O49 EU1 2.47(3) 14_545
N50 C51 1.40(5) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C54 C57 1.52(2) .
C55 C56 1.3900 .
C57 C58 1.41(2) .
C59 C64 1.28(5) .
C59 C60 1.38(5) .
C60 C61 1.32(5) .
C61 C62 1.34(5) .
C62 C63 1.33(5) .
C62 N65 1.46(5) .
C63 C64 1.36(5) .
N65 C66 1.28(4) .
C66 O67 1.20(2) .
C66 C69 1.53(5) .
N68 C69 1.3900 .
N68 C73 1.3900 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C71 C72 1.3900 .
C72 C73 1.3900 .
C73 C74 1.36(6) .
C74 O75 1.23(2) .
C74 N76 1.25(5) .
N76 C77 1.67(5) .
C77 C78 1.3900 .
C77 C82 1.3900 .
C78 C79 1.3900 .
C79 C80 1.3900 .
C80 C81 1.3900 .
C80 C83 1.52(2) .
C81 C82 1.3900 .
C83 C84 1.42(2) .
CL1_1 O2_1 1.65(2) .
CL1_1 O3_1 1.65(2) .
CL1_1 O5_1 1.66(2) .
CL1_1 O4_1 1.66(2) .
CL6_1 O9_1 1.63(2) .
CL6_1 O7_1 1.64(2) .
CL6_1 O8_1 1.66(2) .
CL6_1 O10_1 1.69(2) .
CL11_1 O12_1 1.63(2) 11_454
CL11_1 O12_1 1.63(2) .
CL11_1 O13_1 1.68(2) 11_454
CL11_1 O13_1 1.68(2) .
CL14_1 O15_1 1.65(3) 14_545
CL14_1 O15_1 1.65(2) 8_544
CL14_1 O15_1 1.65(2) 11_554
CL14_1 O15_1 1.65(2) .
