#------------------------------------------------------------------------------
#$Date: 2016-02-04 02:57:18 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175619 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344757.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_4344757
loop_
_publ_author_name
'Zeng, Guang'
'Xing, Shanghua'
'Wang, Xiuru'
'Yang, Yulin'
'Ma, Dingxuan'
'Liang, Hongwei'
'Gao, Lu'
'Hua, Jia'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 3d-4f Metal-Organic Framework with Dual Luminescent Centers That
 Efficiently Discriminates the Isomer and Homologues of Small Organic
 Molecules.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1089
_journal_page_last               1095
_journal_paper_doi               10.1021/acs.inorgchem.5b02193
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C46 H48 Cu4 Eu I4 N3 O13'
_chemical_formula_sum            'C46 H48 Cu4 Eu I4 N3 O13'
_chemical_formula_weight         1764.59
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.23(3)
_cell_angle_beta                 100.42(3)
_cell_angle_gamma                96.86(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6689(19)
_cell_length_b                   16.716(3)
_cell_length_c                   21.277(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3229.6(13)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30221
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.216
_exptl_absorpt_correction_T_max  0.4587
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14176
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0872P)²+9.8849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                8090
_reflns_number_total             14176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02193_si_004.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3229.5(11)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4344757
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Eu1 Eu 0.27613(5) 0.51536(4) -0.00184(3) 0.03213(16) Uani 1 1 d D
I1 I 0.76300(8) 0.99030(5) 0.50023(4) 0.0498(2) Uani 1 1 d .
I2 I 0.98948(9) 0.77964(5) 0.47165(4) 0.0503(2) Uani 1 1 d .
I3 I 1.08940(9) 0.97873(6) 0.67434(4) 0.0579(3) Uani 1 1 d .
I4 I 0.69772(9) 0.79038(6) 0.61407(4) 0.0567(3) Uani 1 1 d .
Cu1 Cu 1.01404(17) 0.94278(11) 0.54053(8) 0.0553(4) Uani 1 1 d .
Cu2 Cu 0.75541(16) 0.82741(11) 0.50277(8) 0.0558(4) Uani 1 1 d .
Cu3 Cu 0.82078(17) 0.94673(12) 0.62266(9) 0.0674(5) Uani 1 1 d .
Cu4 Cu 0.96271(17) 0.81831(11) 0.59992(8) 0.0567(4) Uani 1 1 d .
O1 O 0.1704(8) 0.5444(5) 0.0918(4) 0.044(2) Uani 1 1 d .
O2 O -0.0600(7) 0.4853(5) 0.0720(3) 0.0410(19) Uani 1 1 d .
O3 O 0.5452(8) 1.3754(5) 0.9283(4) 0.049(2) Uani 1 1 d .
O4 O 0.3264(8) 1.4080(5) 0.9128(4) 0.044(2) Uani 1 1 d .
O5 O 1.3592(8) 0.5830(5) 0.9217(4) 0.046(2) Uani 1 1 d .
O6 O 1.5767(8) 0.5501(5) 0.9388(4) 0.048(2) Uani 1 1 d .
O7 O 0.1173(8) 0.3834(5) -0.0088(5) 0.057(2) Uani 1 1 d D
O8 O 0.2033(10) 0.6638(6) 0.0132(5) 0.068(3) Uani 1 1 d D
N1 N 0.5778(10) 0.7617(7) 0.4347(5) 0.046(2) Uani 1 1 d .
N2 N 0.7079(11) 1.0282(7) 0.6681(5) 0.056(3) Uani 1 1 d .
N3 N 1.0981(11) 0.7547(7) 0.6422(6) 0.058(3) Uani 1 1 d .
C1 C 0.4526(12) 0.7837(8) 0.4371(6) 0.053(3) Uani 1 1 d .
H1 H 0.4486 0.8311 0.4700 0.063 Uiso 1 1 calc R
C2 C 0.3276(13) 0.7416(8) 0.3942(6) 0.054(3) Uani 1 1 d .
H2 H 0.2427 0.7610 0.3985 0.065 Uiso 1 1 calc R
C3 C 0.3263(11) 0.6715(7) 0.3453(5) 0.039(3) Uani 1 1 d .
C4 C 0.4575(11) 0.6481(7) 0.3398(5) 0.042(3) Uani 1 1 d .
H4 H 0.4637 0.6019 0.3063 0.050 Uiso 1 1 calc R
C5 C 0.5791(13) 0.6947(8) 0.3852(6) 0.047(3) Uani 1 1 d .
H5 H 0.6664 0.6784 0.3811 0.057 Uiso 1 1 calc R
C6 C 0.1936(11) 0.6221(7) 0.2971(5) 0.038(3) Uani 1 1 d .
C7 C 0.1875(12) 0.5966(7) 0.2281(5) 0.040(3) Uani 1 1 d .
H7 H 0.2675 0.6103 0.2118 0.048 Uiso 1 1 calc R
C8 C 0.0624(11) 0.5511(7) 0.1846(5) 0.034(2) Uani 1 1 d .
C9 C -0.0588(11) 0.5306(7) 0.2084(6) 0.038(3) Uani 1 1 d .
H9 H -0.1419 0.4994 0.1790 0.045 Uiso 1 1 calc R
C10 C -0.0548(12) 0.5566(8) 0.2750(6) 0.047(3) Uani 1 1 d .
H10 H -0.1356 0.5438 0.2910 0.056 Uiso 1 1 calc R
C11 C 0.0709(13) 0.6023(8) 0.3189(6) 0.052(3) Uani 1 1 d .
H11 H 0.0721 0.6199 0.3640 0.062 Uiso 1 1 calc R
C12 C 0.0579(12) 0.5255(7) 0.1106(5) 0.034(2) Uani 1 1 d .
C13 C 0.7644(14) 1.1035(8) 0.7109(6) 0.053(3) Uani 1 1 d .
H13 H 0.8632 1.1186 0.7236 0.063 Uiso 1 1 calc R
C14 C 0.6810(12) 1.1596(8) 0.7369(6) 0.052(3) Uani 1 1 d .
H14 H 0.7240 1.2105 0.7674 0.062 Uiso 1 1 calc R
C15 C 0.5314(12) 1.1396(8) 0.7171(5) 0.044(3) Uani 1 1 d .
C16 C 0.4763(14) 1.0599(9) 0.6713(7) 0.062(4) Uani 1 1 d .
H16 H 0.3781 1.0433 0.6558 0.075 Uiso 1 1 calc R
C17 C 0.5647(12) 1.0080(9) 0.6501(8) 0.072(5) Uani 1 1 d .
H17 H 0.5247 0.9553 0.6215 0.086 Uiso 1 1 calc R
C18 C 0.4348(12) 1.1976(8) 0.7423(5) 0.042(3) Uani 1 1 d .
C19 C 0.4756(12) 1.2564(8) 0.8025(6) 0.044(3) Uani 1 1 d .
H19 H 0.5684 1.2644 0.8272 0.053 Uiso 1 1 calc R
C20 C 0.3782(11) 1.3048(7) 0.8273(5) 0.037(3) Uani 1 1 d .
C21 C 0.2436(12) 1.2963(8) 0.7876(6) 0.045(3) Uani 1 1 d .
H21 H 0.1794 1.3292 0.8032 0.054 Uiso 1 1 calc R
C22 C 0.2039(13) 1.2406(8) 0.7263(6) 0.055(4) Uani 1 1 d .
H22 H 0.1138 1.2363 0.7000 0.066 Uiso 1 1 calc R
C23 C 0.2974(13) 1.1907(8) 0.7034(6) 0.049(3) Uani 1 1 d .
H23 H 0.2696 1.1520 0.6618 0.059 Uiso 1 1 calc R
C24 C 0.4196(11) 1.3675(8) 0.8949(6) 0.041(3) Uani 1 1 d .
C25 C 1.2388(16) 0.7713(11) 0.6435(8) 0.079(5) Uani 1 1 d .
H25 H 1.2684 0.8099 0.6216 0.095 Uiso 1 1 calc R
C26 C 1.3410(14) 0.7356(11) 0.6745(7) 0.070(5) Uani 1 1 d .
H26 H 1.4358 0.7479 0.6718 0.084 Uiso 1 1 calc R
C27 C 1.3011(12) 0.6801(8) 0.7106(6) 0.046(3) Uani 1 1 d .
C28 C 1.1582(13) 0.6619(9) 0.7084(7) 0.059(4) Uani 1 1 d .
H28 H 1.1243 0.6233 0.7293 0.071 Uiso 1 1 calc R
C29 C 1.0655(14) 0.7014(9) 0.6749(7) 0.062(4) Uani 1 1 d .
H29 H 0.9697 0.6889 0.6758 0.074 Uiso 1 1 calc R
C30 C 1.4121(12) 0.6434(8) 0.7455(6) 0.043(3) Uani 1 1 d .
C31 C 1.3949(12) 0.6260(7) 0.8065(5) 0.041(3) Uani 1 1 d .
H31 H 1.3147 0.6376 0.8231 0.049 Uiso 1 1 calc R
C32 C 1.4963(11) 0.5921(7) 0.8408(5) 0.034(2) Uani 1 1 d .
C33 C 1.6218(12) 0.5771(9) 0.8176(6) 0.058(4) Uani 1 1 d .
H33 H 1.6928 0.5571 0.8421 0.069 Uiso 1 1 calc R
C34 C 1.6373(15) 0.5921(11) 0.7593(7) 0.078(5) Uani 1 1 d .
H34 H 1.7183 0.5810 0.7433 0.093 Uiso 1 1 calc R
C35 C 1.5323(13) 0.6241(8) 0.7230(6) 0.052(3) Uani 1 1 d U
H35 H 1.5442 0.6326 0.6826 0.062 Uiso 1 1 calc R
C36 C 1.4779(11) 0.5744(7) 0.9067(5) 0.034(2) Uani 1 1 d U
H7A H 0.016(4) 0.374(2) -0.002(5) 0.041 Uiso 1 1 d D
H7B H 0.137(5) 0.3235(14) -0.016(5) 0.041 Uiso 1 1 d D
H8A H 0.224(10) 0.708(2) 0.0553(15) 0.041 Uiso 1 1 d D
H8B H 0.176(11) 0.689(3) -0.0229(15) 0.041 Uiso 1 1 d D
O9 O 1.1587(18) 0.4689(11) 0.4400(8) 0.159(3) Uani 1 1 d DU
C37 C 1.289(2) 0.5114(15) 0.4376(11) 0.159(3) Uani 1 1 d DU
H37A H 1.2785 0.5341 0.3995 0.191 Uiso 1 1 calc R
H37B H 1.3583 0.4743 0.4343 0.191 Uiso 1 1 calc R
C38 C 1.332(3) 0.5781(14) 0.4987(11) 0.159(3) Uani 1 1 d DU
H38A H 1.4190 0.6131 0.4979 0.191 Uiso 1 1 calc R
H38B H 1.2586 0.6127 0.5021 0.191 Uiso 1 1 calc R
O10 O 1.3562(19) 0.5462(11) 0.5556(8) 0.159(3) Uani 1 1 d DU
C39 C 1.230(2) 0.4973(15) 0.5559(11) 0.159(3) Uani 1 1 d DU
H39A H 1.1575 0.5323 0.5627 0.191 Uiso 1 1 calc R
H39B H 1.2449 0.4714 0.5920 0.191 Uiso 1 1 calc R
C40 C 1.182(3) 0.4348(14) 0.4949(11) 0.159(3) Uani 1 1 d DU
H40A H 1.0936 0.4012 0.4957 0.191 Uiso 1 1 calc R
H40B H 1.2522 0.3983 0.4896 0.191 Uiso 1 1 calc R
O11 O 0.292(3) 0.0796(15) -0.0760(13) 0.110(4) Uani 0.50 1 d PDU
C41 C 0.372(3) 0.1523(19) -0.0374(17) 0.110(4) Uani 0.50 1 d PDU
H41A H 0.4271 0.1779 -0.0633 0.132 Uiso 0.50 1 calc PR
H41B H 0.4375 0.1420 -0.0013 0.132 Uiso 0.50 1 calc PR
C42 C 0.282(3) 0.207(2) -0.0114(15) 0.110(4) Uani 0.50 1 d PDU
H42A H 0.2355 0.1833 0.0181 0.132 Uiso 0.50 1 calc PR
H42B H 0.3418 0.2599 0.0151 0.132 Uiso 0.50 1 calc PR
O12 O 0.178(3) 0.2241(15) -0.0582(13) 0.110(4) Uani 0.50 1 d PDU
C43 C 0.103(3) 0.1512(19) -0.1010(17) 0.110(4) Uani 0.50 1 d PDU
H43A H 0.0324 0.1282 -0.0801 0.132 Uiso 0.50 1 calc PR
H43B H 0.0517 0.1636 -0.1402 0.132 Uiso 0.50 1 calc PR
C44 C 0.182(3) 0.092(2) -0.1205(16) 0.110(4) Uani 0.50 1 d PDU
H44A H 0.2219 0.1055 -0.1562 0.132 Uiso 0.50 1 calc PR
H44B H 0.1177 0.0393 -0.1395 0.132 Uiso 0.50 1 calc PR
O13 O 1.144(3) 0.7247(17) 0.8890(14) 0.125(5) Uani 0.50 1 d PDU
C45 C 1.210(3) 0.804(2) 0.9139(19) 0.125(5) Uani 0.50 1 d PDU
H45A H 1.3095 0.8075 0.9115 0.149 Uiso 0.50 1 calc PR
H45B H 1.2050 0.8234 0.9602 0.149 Uiso 0.50 1 calc PR
C46 C 1.143(3) 0.854(2) 0.877(2) 0.125(5) Uani 0.50 1 d PDU
H46A H 1.1945 0.9114 0.8928 0.149 Uiso 0.50 1 calc PR
H46B H 1.1440 0.8331 0.8303 0.149 Uiso 0.50 1 calc PR
O14 O 1.001(3) 0.8520(17) 0.8851(14) 0.125(5) Uani 0.50 1 d PDU
C47 C 0.937(3) 0.770(2) 0.8510(19) 0.125(5) Uani 0.50 1 d PDU
H47A H 0.8364 0.7632 0.8514 0.149 Uiso 0.50 1 calc PR
H47B H 0.9463 0.7595 0.8051 0.149 Uiso 0.50 1 calc PR
C48 C 0.999(3) 0.715(2) 0.879(2) 0.125(5) Uani 0.50 1 d PDU
H48A H 0.9736 0.7193 0.9219 0.149 Uiso 0.50 1 calc PR
H48B H 0.9595 0.6586 0.8513 0.149 Uiso 0.50 1 calc PR
O15 O 1.723(4) 1.014(3) 0.847(2) 0.187(7) Uani 0.50 1 d PDU
C49 C 1.596(5) 1.034(2) 0.856(3) 0.187(7) Uani 0.50 1 d PDU
H49A H 1.5423 1.0394 0.8147 0.224 Uiso 0.50 1 calc PR
H49B H 1.6117 1.0874 0.8891 0.224 Uiso 0.50 1 calc PR
C50 C 1.516(5) 0.973(3) 0.877(2) 0.187(7) Uani 0.50 1 d PDU
H50A H 1.5699 0.9669 0.9184 0.224 Uiso 0.50 1 calc PR
H50B H 1.4281 0.9913 0.8855 0.224 Uiso 0.50 1 calc PR
O16 O 1.483(4) 0.894(2) 0.830(2) 0.187(7) Uani 0.50 1 d PDU
C51 C 1.615(5) 0.874(2) 0.829(3) 0.187(7) Uani 0.50 1 d PDU
H51A H 1.6052 0.8199 0.7975 0.224 Uiso 0.50 1 calc PR
H51B H 1.6578 0.8700 0.8725 0.224 Uiso 0.50 1 calc PR
C52 C 1.703(5) 0.932(3) 0.812(2) 0.187(7) Uani 0.50 1 d PDU
H52A H 1.6671 0.9279 0.7654 0.224 Uiso 0.50 1 calc PR
H52B H 1.7962 0.9145 0.8152 0.224 Uiso 0.50 1 calc PR
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O6 Eu1 O2 150.7(3) 2_766 2_565
O6 Eu1 O3 74.6(3) 2_766 2_676
O2 Eu1 O3 133.0(3) 2_565 2_676
O6 Eu1 O1 83.9(3) 2_766 .
O2 Eu1 O1 90.7(3) 2_565 .
O3 Eu1 O1 80.3(3) 2_676 .
O6 Eu1 O4 79.2(3) 2_766 1_544
O2 Eu1 O4 89.5(2) 2_565 1_544
O3 Eu1 O4 123.0(3) 2_676 1_544
O1 Eu1 O4 145.3(3) . 1_544
O6 Eu1 O5 122.0(3) 2_766 1_454
O2 Eu1 O5 79.4(3) 2_565 1_454
O3 Eu1 O5 79.1(3) 2_676 1_454
O1 Eu1 O5 140.3(3) . 1_454
O4 Eu1 O5 73.6(3) 1_544 1_454
O6 Eu1 O7 77.0(3) 2_766 .
O2 Eu1 O7 73.8(3) 2_565 .
O3 Eu1 O7 143.1(3) 2_676 .
O1 Eu1 O7 73.8(3) . .
O4 Eu1 O7 73.0(3) 1_544 .
O5 Eu1 O7 136.8(3) 1_454 .
O6 Eu1 O8 136.7(3) 2_766 .
O2 Eu1 O8 66.7(3) 2_565 .
O3 Eu1 O8 66.7(3) 2_676 .
O1 Eu1 O8 71.5(3) . .
O4 Eu1 O8 138.6(3) 1_544 .
O5 Eu1 O8 69.2(3) 1_454 .
O7 Eu1 O8 126.0(3) . .
O6 Eu1 C36 102.7(3) 2_766 1_454
O2 Eu1 C36 96.0(3) 2_565 1_454
O3 Eu1 C36 74.5(3) 2_676 1_454
O1 Eu1 C36 151.0(3) . 1_454
O4 Eu1 C36 63.2(3) 1_544 1_454
O5 Eu1 C36 19.6(3) 1_454 1_454
O7 Eu1 C36 135.2(3) . 1_454
O8 Eu1 C36 85.2(3) . 1_454
O6 Eu1 Eu1 50.0(2) 2_766 2_665
O2 Eu1 Eu1 143.43(18) 2_565 2_665
O3 Eu1 Eu1 63.07(19) 2_676 2_665
O1 Eu1 Eu1 125.90(18) . 2_665
O4 Eu1 Eu1 61.21(17) 1_544 2_665
O5 Eu1 Eu1 71.95(18) 1_454 2_665
O7 Eu1 Eu1 113.19(18) . 2_665
O8 Eu1 Eu1 120.5(2) . 2_665
C36 Eu1 Eu1 52.69(18) 1_454 2_665
Cu1 I1 Cu1 64.55(6) 2_776 .
Cu1 I1 Cu2 115.58(6) 2_776 .
Cu1 I1 Cu2 62.67(6) . .
Cu1 I1 Cu3 117.64(6) 2_776 .
Cu1 I1 Cu3 59.90(6) . .
Cu2 I1 Cu3 58.72(6) . .
Cu2 I2 Cu4 59.54(6) . .
Cu2 I2 Cu1 63.72(6) . .
Cu4 I2 Cu1 60.30(6) . .
Cu3 I3 Cu1 63.52(6) . .
Cu3 I3 Cu4 60.16(6) . .
Cu1 I3 Cu4 59.91(6) . .
Cu4 I4 Cu3 60.36(6) . .
Cu4 I4 Cu2 59.35(5) . .
Cu3 I4 Cu2 60.79(6) . .
I1 Cu1 I3 107.04(7) 2_776 .
I1 Cu1 I1 115.45(6) 2_776 .
I3 Cu1 I1 111.65(7) . .
I1 Cu1 I2 99.46(7) 2_776 .
I3 Cu1 I2 116.60(7) . .
I1 Cu1 I2 106.36(7) . .
I1 Cu1 Cu4 135.73(7) 2_776 .
I3 Cu1 Cu4 61.12(6) . .
I1 Cu1 Cu4 108.14(7) . .
I2 Cu1 Cu4 59.74(6) . .
I1 Cu1 Cu3 153.51(8) 2_776 .
I3 Cu1 Cu3 55.86(6) . .
I1 Cu1 Cu3 62.73(6) . .
I2 Cu1 Cu3 106.38(8) . .
Cu4 Cu1 Cu3 58.16(7) . .
I1 Cu1 Cu2 145.93(8) 2_776 .
I3 Cu1 Cu2 105.65(7) . .
I1 Cu1 Cu2 59.14(5) . .
I2 Cu1 Cu2 56.58(6) . .
Cu4 Cu1 Cu2 57.06(6) . .
Cu3 Cu1 Cu2 58.54(6) . .
I1 Cu1 Cu1 57.95(6) 2_776 2_776
I3 Cu1 Cu1 128.32(10) . 2_776
I1 Cu1 Cu1 57.50(6) . 2_776
I2 Cu1 Cu1 114.70(9) . 2_776
Cu4 Cu1 Cu1 163.97(10) . 2_776
Cu3 Cu1 Cu1 113.94(10) . 2_776
Cu2 Cu1 Cu1 106.99(9) . 2_776
N1 Cu2 I2 111.9(3) . .
N1 Cu2 Cu4 144.1(3) . .
I2 Cu2 Cu4 61.81(6) . .
N1 Cu2 I4 100.2(3) . .
I2 Cu2 I4 113.84(7) . .
Cu4 Cu2 I4 58.63(6) . .
N1 Cu2 I1 105.8(3) . .
I2 Cu2 I1 108.17(7) . .
Cu4 Cu2 I1 109.55(8) . .
I4 Cu2 I1 116.34(7) . .
N1 Cu2 Cu3 137.8(3) . .
I2 Cu2 Cu3 110.09(7) . .
Cu4 Cu2 Cu3 59.48(7) . .
I4 Cu2 Cu3 58.95(6) . .
I1 Cu2 Cu3 62.87(7) . .
N1 Cu2 Cu1 151.6(3) . .
I2 Cu2 Cu1 59.70(5) . .
Cu4 Cu2 Cu1 59.65(6) . .
I4 Cu2 Cu1 107.89(7) . .
I1 Cu2 Cu1 58.19(6) . .
Cu3 Cu2 Cu1 59.84(7) . .
N2 Cu3 I3 114.3(3) . .
N2 Cu3 Cu4 159.5(3) . .
I3 Cu3 Cu4 63.53(6) . .
N2 Cu3 I4 108.6(3) . .
I3 Cu3 I4 113.49(8) . .
Cu4 Cu3 I4 58.82(6) . .
N2 Cu3 Cu2 132.2(3) . .
I3 Cu3 Cu2 112.20(8) . .
Cu4 Cu3 Cu2 58.69(6) . .
I4 Cu3 Cu2 60.25(6) . .
N2 Cu3 Cu1 138.6(3) . .
I3 Cu3 Cu1 60.62(6) . .
Cu4 Cu3 Cu1 60.04(6) . .
I4 Cu3 Cu1 110.38(7) . .
Cu2 Cu3 Cu1 61.63(7) . .
N2 Cu3 I1 94.5(3) . .
I3 Cu3 I1 111.11(8) . .
Cu4 Cu3 I1 105.38(7) . .
I4 Cu3 I1 113.48(7) . .
Cu2 Cu3 I1 58.41(6) . .
Cu1 Cu3 I1 57.38(6) . .
N3 Cu4 I4 115.9(3) . .
N3 Cu4 Cu2 151.5(4) . .
I4 Cu4 Cu2 62.01(6) . .
N3 Cu4 Cu3 144.9(4) . .
I4 Cu4 Cu3 60.82(6) . .
Cu2 Cu4 Cu3 61.84(7) . .
N3 Cu4 I2 103.4(3) . .
I4 Cu4 I2 114.04(7) . .
Cu2 Cu4 I2 58.65(6) . .
Cu3 Cu4 I2 109.46(7) . .
N3 Cu4 Cu1 130.2(3) . .
I4 Cu4 Cu1 113.55(7) . .
Cu2 Cu4 Cu1 63.29(7) . .
Cu3 Cu4 Cu1 61.80(7) . .
I2 Cu4 Cu1 59.97(6) . .
N3 Cu4 I3 98.7(4) . .
I4 Cu4 I3 109.06(7) . .
Cu2 Cu4 I3 108.83(8) . .
Cu3 Cu4 I3 56.31(6) . .
I2 Cu4 I3 114.82(7) . .
Cu1 Cu4 I3 58.96(6) . .
C12 O1 Eu1 142.0(7) . .
C12 O2 Eu1 149.8(7) . 2_565
C24 O3 Eu1 137.8(7) . 2_676
C24 O4 Eu1 144.9(7) . 1_566
C36 O5 Eu1 121.0(7) . 1_656
C36 O6 Eu1 167.9(8) . 2_766
Eu1 O7 H7A 130.2(18) . .
Eu1 O7 H7B 130.4(18) . .
H7A O7 H7B 99.4(17) . .
Eu1 O8 H8A 125.2(19) . .
Eu1 O8 H8B 125.0(19) . .
H8A O8 H8B 108(2) . .
C1 N1 C5 115.7(10) . .
C1 N1 Cu2 120.8(8) . .
C5 N1 Cu2 123.5(8) . .
C13 N2 C17 117.7(11) . .
C13 N2 Cu3 125.0(9) . .
C17 N2 Cu3 117.1(8) . .
C29 N3 C25 113.9(11) . .
C29 N3 Cu4 125.7(9) . .
C25 N3 Cu4 120.1(9) . .
N1 C1 C2 124.3(12) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 120.6(12) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 116.7(10) . .
C2 C3 C6 123.4(10) . .
C4 C3 C6 119.9(10) . .
C5 C4 C3 118.9(11) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 123.7(11) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C11 C6 C7 117.9(10) . .
C11 C6 C3 120.5(10) . .
C7 C6 C3 121.6(10) . .
C8 C7 C6 120.2(10) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 120.5(10) . .
C7 C8 C12 119.2(10) . .
C9 C8 C12 120.3(9) . .
C10 C9 C8 119.7(10) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 119.9(11) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C6 C11 C10 121.8(11) . .
C6 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
O1 C12 O2 124.9(10) . .
O1 C12 C8 117.8(9) . .
O2 C12 C8 117.3(10) . .
N2 C13 C14 122.5(12) . .
N2 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C13 C14 C15 120.1(12) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 115.6(11) . .
C14 C15 C18 123.0(10) . .
C16 C15 C18 121.5(11) . .
C17 C16 C15 120.6(13) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 N2 123.5(13) . .
C16 C17 H17 118.2 . .
N2 C17 H17 118.2 . .
C19 C18 C23 119.0(10) . .
C19 C18 C15 121.9(10) . .
C23 C18 C15 119.1(10) . .
C18 C19 C20 120.4(11) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 118.8(10) . .
C21 C20 C24 120.0(10) . .
C19 C20 C24 121.1(10) . .
C22 C21 C20 121.2(11) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C23 119.7(11) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C18 120.6(11) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
O4 C24 O3 125.5(11) . .
O4 C24 C20 116.7(9) . .
O3 C24 C20 117.8(9) . .
N3 C25 C26 124.8(13) . .
N3 C25 H25 117.6 . .
C26 C25 H25 117.6 . .
C25 C26 C27 119.1(12) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C28 C27 C26 116.2(11) . .
C28 C27 C30 124.8(11) . .
C26 C27 C30 119.0(10) . .
C27 C28 C29 119.2(12) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
N3 C29 C28 126.7(12) . .
N3 C29 H29 116.7 . .
C28 C29 H29 116.7 . .
C35 C30 C31 117.2(10) . .
C35 C30 C27 124.2(11) . .
C31 C30 C27 118.6(10) . .
C32 C31 C30 120.5(10) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C33 120.4(10) . .
C31 C32 C36 120.2(9) . .
C33 C32 C36 119.3(9) . .
C34 C33 C32 119.3(11) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C33 C34 C35 120.6(13) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C30 C35 C34 121.9(12) . .
C30 C35 H35 119.0 . .
C34 C35 H35 119.0 . .
O6 C36 O5 125.9(10) . .
O6 C36 C32 118.2(9) . .
O5 C36 C32 115.8(9) . .
O6 C36 Eu1 87.9(7) . 1_656
O5 C36 Eu1 39.5(5) . 1_656
C32 C36 Eu1 150.3(7) . 1_656
C37 O9 C40 107.7(17) . .
O9 C37 C38 105.9(18) . .
O9 C37 H37A 110.6 . .
C38 C37 H37A 110.6 . .
O9 C37 H37B 110.6 . .
C38 C37 H37B 110.6 . .
H37A C37 H37B 108.7 . .
O10 C38 C37 111.7(19) . .
O10 C38 H38A 109.3 . .
C37 C38 H38A 109.3 . .
O10 C38 H38B 109.3 . .
C37 C38 H38B 109.3 . .
H38A C38 H38B 107.9 . .
C39 O10 C38 107.9(17) . .
O10 C39 C40 109.9(19) . .
O10 C39 H39A 109.7 . .
C40 C39 H39A 109.7 . .
O10 C39 H39B 109.7 . .
C40 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
C39 C40 O9 112.4(19) . .
C39 C40 H40A 109.1 . .
O9 C40 H40A 109.1 . .
C39 C40 H40B 109.1 . .
O9 C40 H40B 109.1 . .
H40A C40 H40B 107.9 . .
C41 O11 C44 112(2) . .
O11 C41 C42 110(2) . .
O11 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
O11 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
O12 C42 C41 116(2) . .
O12 C42 H42A 108.4 . .
C41 C42 H42A 108.4 . .
O12 C42 H42B 108.4 . .
C41 C42 H42B 108.4 . .
H42A C42 H42B 107.5 . .
C43 O12 C42 110(2) . .
C44 C43 O12 115(2) . .
C44 C43 H43A 108.6 . .
O12 C43 H43A 108.6 . .
C44 C43 H43B 108.6 . .
O12 C43 H43B 108.6 . .
H43A C43 H43B 107.6 . .
C43 C44 O11 120(3) . .
C43 C44 H44A 107.2 . .
O11 C44 H44A 107.2 . .
C43 C44 H44B 107.2 . .
O11 C44 H44B 107.2 . .
H44A C44 H44B 106.9 . .
C45 O13 C48 114(2) . .
O13 C45 C46 109(2) . .
O13 C45 H45A 109.8 . .
C46 C45 H45A 109.8 . .
O13 C45 H45B 109.8 . .
C46 C45 H45B 109.8 . .
H45A C45 H45B 108.3 . .
O14 C46 C45 108(2) . .
O14 C46 H46A 110.0 . .
C45 C46 H46A 110.0 . .
O14 C46 H46B 110.0 . .
C45 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
C47 O14 C46 103(2) . .
C48 C47 O14 111(2) . .
C48 C47 H47A 109.5 . .
O14 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
O14 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
O13 C48 C47 116(3) . .
O13 C48 H48A 108.4 . .
C47 C48 H48A 108.4 . .
O13 C48 H48B 108.4 . .
C47 C48 H48B 108.4 . .
H48A C48 H48B 107.4 . .
C49 O15 C52 109(3) . .
O15 C49 C50 112(3) . .
O15 C49 H49A 109.2 . .
C50 C49 H49A 109.2 . .
O15 C49 H49B 109.2 . .
C50 C49 H49B 109.2 . .
H49A C49 H49B 107.9 . .
O16 C50 C49 112(3) . .
O16 C50 H50A 109.2 . .
C49 C50 H50A 109.2 . .
O16 C50 H50B 109.2 . .
C49 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C51 O16 C50 101(2) . .
O16 C51 C52 113(3) . .
O16 C51 H51A 108.9 . .
C52 C51 H51A 108.9 . .
O16 C51 H51B 109.0 . .
C52 C51 H51B 108.9 . .
H51A C51 H51B 107.8 . .
C51 C52 O15 118(3) . .
C51 C52 H52A 107.7 . .
O15 C52 H52A 107.7 . .
C51 C52 H52B 107.7 . .
O15 C52 H52B 107.7 . .
H52A C52 H52B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O6 2.330(7) 2_766
Eu1 O2 2.336(7) 2_565
Eu1 O3 2.372(8) 2_676
Eu1 O1 2.373(7) .
Eu1 O4 2.384(7) 1_544
Eu1 O5 2.394(7) 1_454
Eu1 O7 2.489(8) .
Eu1 O8 2.620(9) .
Eu1 C36 3.228(11) 1_454
Eu1 Eu1 4.4090(13) 2_665
I1 Cu1 2.689(2) 2_776
I1 Cu1 2.7020(19) .
I1 Cu2 2.729(2) .
I1 Cu3 2.851(2) .
I2 Cu2 2.6290(19) .
I2 Cu4 2.713(2) .
I2 Cu1 2.719(2) .
I3 Cu3 2.567(2) .
I3 Cu1 2.702(2) .
I3 Cu4 2.761(2) .
I4 Cu4 2.6336(19) .
I4 Cu3 2.688(2) .
I4 Cu2 2.724(2) .
Cu1 I1 2.689(2) 2_776
Cu1 Cu4 2.729(2) .
Cu1 Cu3 2.775(3) .
Cu1 Cu2 2.824(3) .
Cu1 Cu1 2.878(3) 2_776
Cu2 N1 2.029(9) .
Cu2 Cu4 2.654(2) .
Cu2 Cu3 2.738(3) .
Cu3 N2 2.018(10) .
Cu3 Cu4 2.676(2) .
Cu4 N3 2.007(10) .
O1 C12 1.257(13) .
O2 C12 1.277(12) .
O2 Eu1 2.336(7) 2_565
O3 C24 1.265(12) .
O3 Eu1 2.372(8) 2_676
O4 C24 1.248(12) .
O4 Eu1 2.384(7) 1_566
O5 C36 1.260(12) .
O5 Eu1 2.394(7) 1_656
O6 C36 1.239(12) .
O6 Eu1 2.330(7) 2_766
O7 H7A 1.018(17) .
O7 H7B 1.021(17) .
O8 H8A 0.980(17) .
O8 H8B 0.981(17) .
N1 C1 1.312(15) .
N1 C5 1.339(14) .
N2 C13 1.344(16) .
N2 C17 1.346(15) .
N3 C29 1.302(16) .
N3 C25 1.350(17) .
C1 C2 1.368(16) .
C1 H1 0.9300 .
C2 C3 1.358(16) .
C2 H2 0.9300 .
C3 C4 1.387(15) .
C3 C6 1.495(14) .
C4 C5 1.386(15) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C11 1.384(16) .
C6 C7 1.413(15) .
C7 C8 1.388(14) .
C7 H7 0.9300 .
C8 C9 1.397(15) .
C8 C12 1.518(14) .
C9 C10 1.369(16) .
C9 H9 0.9300 .
C10 C11 1.396(16) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.385(16) .
C13 H13 0.9300 .
C14 C15 1.406(16) .
C14 H14 0.9300 .
C15 C16 1.419(17) .
C15 C18 1.497(16) .
C16 C17 1.345(17) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.366(15) .
C18 C23 1.409(16) .
C19 C20 1.405(15) .
C19 H19 0.9300 .
C20 C21 1.389(15) .
C20 C24 1.508(15) .
C21 C22 1.361(16) .
C21 H21 0.9300 .
C22 C23 1.375(16) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.367(17) .
C25 H25 0.9300 .
C26 C27 1.404(17) .
C26 H26 0.9300 .
C27 C28 1.368(16) .
C27 C30 1.473(15) .
C28 C29 1.374(16) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C35 1.378(16) .
C30 C31 1.433(15) .
C31 C32 1.374(14) .
C31 H31 0.9300 .
C32 C33 1.418(15) .
C32 C36 1.538(14) .
C33 C34 1.354(18) .
C33 H33 0.9300 .
C34 C35 1.401(16) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 Eu1 3.228(11) 1_656
O9 C37 1.383(14) .
O9 C40 1.415(14) .
C37 C38 1.445(16) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 O10 1.432(14) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
O10 C39 1.390(15) .
C39 C40 1.409(16) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O11 C41 1.34(2) .
O11 C44 1.36(2) .
C41 C42 1.42(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O12 1.39(2) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O12 C43 1.36(2) .
C43 C44 1.35(2) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O13 C45 1.33(2) .
O13 C48 1.36(2) .
C45 C46 1.42(2) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O14 1.41(2) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
O14 C47 1.38(2) .
C47 C48 1.37(2) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
O15 C49 1.34(2) .
O15 C52 1.37(2) .
C49 C50 1.42(2) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 O16 1.40(2) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
O16 C51 1.36(2) .
C51 C52 1.37(2) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
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
O7 H7A O8 1.018(17) 2.09(3) 3.084(12) 165(8) 2_565
O7 H7A O2 1.018(17) 2.40(5) 3.020(11) 118(4) .
O7 H7B O12 1.021(17) 1.81(4) 2.79(2) 159(8) .
O8 H8B O13 0.981(17) 2.08(4) 3.04(3) 167(5) 1_454
