# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eu(THF)4ICuI2CuI_new
_database_code_depnum_ccdc_archive 'CCDC 2035850'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H40 Cu2 Eu I4 O8'
_chemical_formula_weight         1147.12

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'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.8800(4)
_cell_length_b                   12.7849(3)
_cell_length_c                   16.1773(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3284.40(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20459
_cell_measurement_theta_min      3.6350
_cell_measurement_theta_max      31.9220

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_F_000             2132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    6.960
_shelx_estimated_absorpt_T_min   0.112
_shelx_estimated_absorpt_T_max   0.194
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.666
_oxdiff_exptl_absorpt_empirical_full_max 2.441
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62458
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9595
_reflns_number_gt                8949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+20.9332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9595
_refine_ls_number_parameters     331
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.20727(3) 0.52902(3) 0.51560(3) 0.01406(10) Uani 1 1 d . . . . .
Cu1 Cu 0.63484(10) 0.44472(12) 0.42266(11) 0.0303(3) Uani 1 1 d . . . . .
Cu2 Cu 0.74891(10) 0.47056(12) 0.53762(10) 0.0290(3) Uani 1 1 d . . . . .
I1 I 0.53398(5) 0.36151(7) 0.32444(6) 0.03357(19) Uani 1 1 d . . . . .
I2 I 0.79152(5) 0.48253(6) 0.38479(5) 0.02878(18) Uani 1 1 d . . . . .
I3 I 0.59304(6) 0.50739(7) 0.56858(7) 0.0390(2) Uani 1 1 d . . . . .
I4 I 0.84646(6) 0.43273(9) 0.65425(6) 0.0404(2) Uani 1 1 d . . . . .
O1 O 0.2988(14) 0.6269(19) 0.4037(13) 0.030(4) Uani 0.524(19) 1 d D . P A 1
O2 O 0.135(2) 0.674(3) 0.429(2) 0.032(6) Uani 0.524(19) 1 d D . P A 1
C1 C 0.3731(17) 0.586(3) 0.366(2) 0.037(6) Uani 0.524(19) 1 d D U P A 1
H1A H 0.410353 0.643332 0.349835 0.056 Uiso 0.524(19) 1 calc R U P A 1
H1B H 0.357541 0.545379 0.316578 0.056 Uiso 0.524(19) 1 calc R U P A 1
H1C H 0.402401 0.539948 0.405057 0.056 Uiso 0.524(19) 1 calc R U P A 1
C2 C 0.258(2) 0.702(2) 0.3518(15) 0.037(6) Uani 0.524(19) 1 d D . P A 1
H2A H 0.231971 0.666193 0.303686 0.045 Uiso 0.524(19) 1 calc R U P A 1
H2B H 0.299109 0.753504 0.331203 0.045 Uiso 0.524(19) 1 calc R U P A 1
C3 C 0.1896(19) 0.756(2) 0.4036(18) 0.040(5) Uani 0.524(19) 1 d D . P A 1
H3A H 0.214654 0.791772 0.452215 0.049 Uiso 0.524(19) 1 calc R U P A 1
H3B H 0.158829 0.808795 0.370129 0.049 Uiso 0.524(19) 1 calc R U P A 1
C4 C 0.053(3) 0.715(5) 0.445(3) 0.040(9) Uani 0.524(19) 1 d D . P A 1
H4A H 0.025587 0.732848 0.392638 0.060 Uiso 0.524(19) 1 calc R U P A 1
H4B H 0.058164 0.777748 0.479265 0.060 Uiso 0.524(19) 1 calc R U P A 1
H4C H 0.019370 0.662400 0.474180 0.060 Uiso 0.524(19) 1 calc R U P A 1
O1' O 0.2711(16) 0.617(2) 0.3813(15) 0.030(4) Uani 0.476(19) 1 d D . P A 2
O2' O 0.124(3) 0.682(3) 0.4519(19) 0.032(6) Uani 0.476(19) 1 d D . P A 2
C1' C 0.3480(18) 0.590(3) 0.341(2) 0.037(6) Uani 0.476(19) 1 d D U P A 2
H1'A H 0.341372 0.598745 0.280846 0.056 Uiso 0.476(19) 1 calc R U P A 2
H1'B H 0.362206 0.516768 0.352753 0.056 Uiso 0.476(19) 1 calc R U P A 2
H1'C H 0.393307 0.635426 0.360512 0.056 Uiso 0.476(19) 1 calc R U P A 2
C2' C 0.249(2) 0.724(2) 0.370(2) 0.037(6) Uani 0.476(19) 1 d D . P A 2
H2'A H 0.267262 0.748730 0.314826 0.045 Uiso 0.476(19) 1 calc R U P A 2
H2'B H 0.275672 0.768035 0.412719 0.045 Uiso 0.476(19) 1 calc R U P A 2
C3' C 0.152(2) 0.730(2) 0.3772(19) 0.040(5) Uani 0.476(19) 1 d D . P A 2
H3'A H 0.134139 0.803754 0.376259 0.049 Uiso 0.476(19) 1 calc R U P A 2
H3'B H 0.126257 0.693874 0.329263 0.049 Uiso 0.476(19) 1 calc R U P A 2
C4' C 0.036(3) 0.698(6) 0.466(4) 0.040(9) Uani 0.476(19) 1 d D . P A 2
H4'A H 0.024390 0.773097 0.468036 0.060 Uiso 0.476(19) 1 calc R U P A 2
H4'B H 0.019982 0.665756 0.518741 0.060 Uiso 0.476(19) 1 calc R U P A 2
H4'C H 0.003674 0.665942 0.421120 0.060 Uiso 0.476(19) 1 calc R U P A 2
O3 O 0.0845(5) 0.4409(7) 0.4394(4) 0.0255(16) Uani 1 1 d D . . . .
O4 O 0.1228(5) 0.3866(6) 0.5958(4) 0.0249(16) Uani 1 1 d D . . . .
O5 O 0.2822(5) 0.3853(6) 0.4349(5) 0.0252(16) Uani 1 1 d D . . . .
O6 O 0.3209(5) 0.4254(6) 0.5945(5) 0.0246(16) Uani 1 1 d D . . . .
O7 O 0.289(4) 0.667(4) 0.599(4) 0.034(8) Uani 0.47(3) 1 d D . P A 1
O8 O 0.1244(18) 0.640(3) 0.626(2) 0.030(5) Uani 0.47(3) 1 d D . P A 1
C13 C 0.374(4) 0.701(8) 0.587(3) 0.039(8) Uani 0.47(3) 1 d D . P A 1
H13A H 0.404875 0.693925 0.638955 0.058 Uiso 0.47(3) 1 calc R U P A 1
H13B H 0.374176 0.774243 0.569321 0.058 Uiso 0.47(3) 1 calc R U P A 1
H13C H 0.400616 0.657655 0.544367 0.058 Uiso 0.47(3) 1 calc R U P A 1
C14 C 0.243(3) 0.754(3) 0.631(3) 0.046(7) Uani 0.47(3) 1 d D . P A 1
H14A H 0.219108 0.797429 0.586366 0.055 Uiso 0.47(3) 1 calc R U P A 1
H14B H 0.279373 0.798273 0.666613 0.055 Uiso 0.47(3) 1 calc R U P A 1
C15 C 0.173(3) 0.701(3) 0.682(3) 0.039(7) Uani 0.47(3) 1 d D . P A 1
H15A H 0.197805 0.656573 0.725776 0.047 Uiso 0.47(3) 1 calc R U P A 1
H15B H 0.137222 0.755066 0.709004 0.047 Uiso 0.47(3) 1 calc R U P A 1
C16 C 0.045(2) 0.602(4) 0.656(2) 0.037(6) Uani 0.47(3) 1 d D U P A 1
H16A H 0.004863 0.660114 0.658244 0.056 Uiso 0.47(3) 1 calc R U P A 1
H16B H 0.052480 0.572243 0.710958 0.056 Uiso 0.47(3) 1 calc R U P A 1
H16C H 0.023905 0.548233 0.618011 0.056 Uiso 0.47(3) 1 calc R U P A 1
O7' O 0.292(4) 0.681(4) 0.583(3) 0.034(8) Uani 0.53(3) 1 d D . P A 2
O8' O 0.1409(17) 0.616(2) 0.642(2) 0.030(5) Uani 0.53(3) 1 d D . P A 2
C13' C 0.379(4) 0.700(7) 0.562(2) 0.039(8) Uani 0.53(3) 1 d D . P A 2
H13D H 0.389286 0.775065 0.561457 0.058 Uiso 0.53(3) 1 calc R U P A 2
H13E H 0.391014 0.669756 0.508009 0.058 Uiso 0.53(3) 1 calc R U P A 2
H13F H 0.414965 0.666696 0.604068 0.058 Uiso 0.53(3) 1 calc R U P A 2
C14' C 0.259(2) 0.731(3) 0.654(3) 0.046(7) Uani 0.53(3) 1 d D . P A 2
H14C H 0.273637 0.806633 0.652167 0.055 Uiso 0.53(3) 1 calc R U P A 2
H14D H 0.285808 0.701403 0.704185 0.055 Uiso 0.53(3) 1 calc R U P A 2
C15' C 0.163(2) 0.721(2) 0.663(3) 0.039(7) Uani 0.53(3) 1 d D . P A 2
H15C H 0.145226 0.736884 0.720183 0.047 Uiso 0.53(3) 1 calc R U P A 2
H15D H 0.134163 0.770539 0.625106 0.047 Uiso 0.53(3) 1 calc R U P A 2
C16' C 0.0623(19) 0.599(3) 0.6830(19) 0.037(6) Uani 0.53(3) 1 d D U P A 2
H16D H 0.072207 0.589540 0.742311 0.056 Uiso 0.53(3) 1 calc R U P A 2
H16E H 0.035169 0.536614 0.660369 0.056 Uiso 0.53(3) 1 calc R U P A 2
H16F H 0.025774 0.659969 0.674411 0.056 Uiso 0.53(3) 1 calc R U P A 2
C5 C 0.0550(9) 0.4661(12) 0.3584(6) 0.034(3) Uani 1 1 d D . . . .
H5A H -0.004461 0.486467 0.361159 0.052 Uiso 1 1 calc R U . . .
H5B H 0.061004 0.404961 0.322337 0.052 Uiso 1 1 calc R U . . .
H5C H 0.088127 0.524270 0.335997 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0259(6) 0.3765(9) 0.4830(6) 0.028(2) Uani 1 1 d D . . . .
H6A H -0.002971 0.328545 0.444211 0.034 Uiso 1 1 calc R U . . .
H6B H -0.017062 0.420323 0.510641 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0757(8) 0.3136(8) 0.5474(7) 0.033(3) Uani 1 1 d D . . . .
H7A H 0.036763 0.273450 0.583095 0.040 Uiso 1 1 calc R U . . .
H7B H 0.114195 0.263911 0.519590 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1479(9) 0.3398(12) 0.6722(7) 0.038(3) Uani 1 1 d D . . . .
H8A H 0.097883 0.317512 0.702927 0.056 Uiso 1 1 calc R U . . .
H8B H 0.179469 0.390941 0.705073 0.056 Uiso 1 1 calc R U . . .
H8C H 0.183718 0.279030 0.660954 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2568(9) 0.3496(12) 0.3551(7) 0.036(3) Uani 1 1 d D . . . .
H9A H 0.306187 0.324725 0.324582 0.054 Uiso 1 1 calc R U . . .
H9B H 0.230443 0.407291 0.324728 0.054 Uiso 1 1 calc R U . . .
H9C H 0.216293 0.292277 0.361213 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3185(7) 0.3027(8) 0.4824(7) 0.032(2) Uani 1 1 d D . . . .
H10A H 0.353756 0.257675 0.446636 0.038 Uiso 1 1 calc R U . . .
H10B H 0.273609 0.259125 0.507236 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3724(6) 0.3527(9) 0.5504(7) 0.031(3) Uani 1 1 d D . . . .
H11A H 0.393739 0.298143 0.588431 0.038 Uiso 1 1 calc R U . . .
H11B H 0.421263 0.389215 0.525605 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3592(8) 0.4517(12) 0.6718(6) 0.033(3) Uani 1 1 d D . . . .
H12A H 0.367690 0.387911 0.704335 0.049 Uiso 1 1 calc R U . . .
H12B H 0.322452 0.499732 0.702207 0.049 Uiso 1 1 calc R U . . .
H12C H 0.413677 0.485375 0.661728 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O5 2.549(7) . ?
Eu1 O8' 2.55(3) . ?
Eu1 O3 2.567(7) . ?
Eu1 O7 2.57(7) . ?
Eu1 O2' 2.57(5) . ?
Eu1 O6 2.577(7) . ?
Eu1 O2 2.59(4) . ?
Eu1 O7' 2.60(6) . ?
Eu1 O4 2.608(8) . ?
Eu1 O8 2.63(4) . ?
Eu1 O1 2.64(2) . ?
Eu1 O1' 2.65(2) . ?
Cu1 I1 2.4943(19) . ?
Cu1 I3 2.580(2) . ?
Cu1 I2 2.6076(18) . ?
Cu1 Cu2 2.617(2) . ?
Cu2 I4 2.489(2) . ?
Cu2 I2 2.5679(18) . ?
Cu2 I3 2.5689(18) . ?
O1 C2 1.429(8) . ?
O1 C1 1.430(8) . ?
O2 C4 1.428(8) . ?
O2 C3 1.428(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.539(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O1' C2' 1.429(8) . ?
O1' C1' 1.429(8) . ?
O2' C4' 1.428(8) . ?
O2' C3' 1.429(8) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C2' C3' 1.540(7) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
O3 C5 1.429(7) . ?
O3 C6 1.429(7) . ?
O4 C7 1.429(7) . ?
O4 C8 1.429(7) . ?
O5 C10 1.427(7) . ?
O5 C9 1.427(7) . ?
O6 C11 1.429(7) . ?
O6 C12 1.430(7) . ?
O7 C14 1.429(8) . ?
O7 C13 1.429(8) . ?
O8 C15 1.429(8) . ?
O8 C16 1.430(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.538(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O7' C14' 1.429(8) . ?
O7' C13' 1.429(8) . ?
O8' C15' 1.428(8) . ?
O8' C16' 1.429(8) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C15' 1.538(7) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.535(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Eu1 O8' 156.4(6) . . ?
O5 Eu1 O3 78.0(3) . . ?
O8' Eu1 O3 105.2(7) . . ?
O5 Eu1 O7 121.9(11) . . ?
O3 Eu1 O7 159.3(12) . . ?
O5 Eu1 O2' 125.6(7) . . ?
O8' Eu1 O2' 77.2(9) . . ?
O3 Eu1 O2' 75.5(10) . . ?
O5 Eu1 O6 63.7(2) . . ?
O8' Eu1 O6 96.6(7) . . ?
O3 Eu1 O6 123.0(3) . . ?
O7 Eu1 O6 75.0(13) . . ?
O2' Eu1 O6 161.5(10) . . ?
O5 Eu1 O2 116.3(7) . . ?
O3 Eu1 O2 73.5(8) . . ?
O7 Eu1 O2 91.0(16) . . ?
O6 Eu1 O2 161.1(7) . . ?
O5 Eu1 O7' 120.6(10) . . ?
O8' Eu1 O7' 63.6(11) . . ?
O3 Eu1 O7' 157.2(12) . . ?
O2' Eu1 O7' 82.5(16) . . ?
O6 Eu1 O7' 79.2(12) . . ?
O5 Eu1 O4 89.5(3) . . ?
O8' Eu1 O4 72.1(6) . . ?
O3 Eu1 O4 62.7(2) . . ?
O7 Eu1 O4 118.6(14) . . ?
O2' Eu1 O4 117.6(8) . . ?
O6 Eu1 O4 75.8(3) . . ?
O2 Eu1 O4 122.7(7) . . ?
O7' Eu1 O4 125.4(11) . . ?
O5 Eu1 O8 165.7(7) . . ?
O3 Eu1 O8 100.5(7) . . ?
O7 Eu1 O8 61.8(13) . . ?
O6 Eu1 O8 106.9(7) . . ?
O2 Eu1 O8 76.3(10) . . ?
O4 Eu1 O8 77.4(7) . . ?
O5 Eu1 O1 74.5(5) . . ?
O3 Eu1 O1 107.3(5) . . ?
O7 Eu1 O1 75.8(15) . . ?
O6 Eu1 O1 101.4(5) . . ?
O2 Eu1 O1 62.2(7) . . ?
O4 Eu1 O1 163.0(6) . . ?
O8 Eu1 O1 119.1(9) . . ?
O5 Eu1 O1' 72.9(6) . . ?
O8' Eu1 O1' 129.1(8) . . ?
O3 Eu1 O1' 94.7(6) . . ?
O2' Eu1 O1' 63.1(8) . . ?
O6 Eu1 O1' 110.9(6) . . ?
O7' Eu1 O1' 80.1(12) . . ?
O4 Eu1 O1' 154.3(6) . . ?
I1 Cu1 I3 123.38(7) . . ?
I1 Cu1 I2 122.82(8) . . ?
I3 Cu1 I2 113.76(7) . . ?
I1 Cu1 Cu2 161.98(8) . . ?
I3 Cu1 Cu2 59.24(6) . . ?
I2 Cu1 Cu2 58.88(5) . . ?
I4 Cu2 I2 125.27(7) . . ?
I4 Cu2 I3 119.18(7) . . ?
I2 Cu2 I3 115.51(7) . . ?
I4 Cu2 Cu1 160.92(8) . . ?
I2 Cu2 Cu1 60.38(6) . . ?
I3 Cu2 Cu1 59.65(6) . . ?
Cu2 I2 Cu1 60.75(6) . . ?
Cu2 I3 Cu1 61.10(5) . . ?
C2 O1 C1 112(2) . . ?
C2 O1 Eu1 118.0(19) . . ?
C1 O1 Eu1 125(2) . . ?
C4 O2 C3 109(3) . . ?
C4 O2 Eu1 125(2) . . ?
C3 O2 Eu1 114(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 108(2) . . ?
O1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 C2 104(3) . . ?
O2 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
O2 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2' O1' C1' 113(3) . . ?
C2' O1' Eu1 115(2) . . ?
C1' O1' Eu1 127(2) . . ?
C4' O2' C3' 112(3) . . ?
C4' O2' Eu1 123(2) . . ?
C3' O2' Eu1 120(3) . . ?
O1' C1' H1'A 109.5 . . ?
O1' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
O1' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
O1' C2' C3' 106(2) . . ?
O1' C2' H2'A 110.4 . . ?
C3' C2' H2'A 110.4 . . ?
O1' C2' H2'B 110.4 . . ?
C3' C2' H2'B 110.4 . . ?
H2'A C2' H2'B 108.6 . . ?
O2' C3' C2' 111(3) . . ?
O2' C3' H3'A 109.4 . . ?
C2' C3' H3'A 109.4 . . ?
O2' C3' H3'B 109.4 . . ?
C2' C3' H3'B 109.4 . . ?
H3'A C3' H3'B 108.0 . . ?
O2' C4' H4'A 109.5 . . ?
O2' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
O2' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C5 O3 C6 111.7(9) . . ?
C5 O3 Eu1 126.2(7) . . ?
C6 O3 Eu1 120.6(6) . . ?
C7 O4 C8 110.3(9) . . ?
C7 O4 Eu1 116.9(6) . . ?
C8 O4 Eu1 125.3(7) . . ?
C10 O5 C9 111.4(9) . . ?
C10 O5 Eu1 116.5(6) . . ?
C9 O5 Eu1 124.2(7) . . ?
C11 O6 C12 110.3(8) . . ?
C11 O6 Eu1 119.2(6) . . ?
C12 O6 Eu1 127.6(7) . . ?
C14 O7 C13 107(6) . . ?
C14 O7 Eu1 118(4) . . ?
C13 O7 Eu1 128(4) . . ?
C15 O8 C16 117(4) . . ?
C15 O8 Eu1 117(3) . . ?
C16 O8 Eu1 119(3) . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 C14 C15 103(4) . . ?
O7 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
O7 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
O8 C15 C14 107(3) . . ?
O8 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O8 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14' O7' C13' 118(5) . . ?
C14' O7' Eu1 119(3) . . ?
C13' O7' Eu1 122(4) . . ?
C15' O8' C16' 104(3) . . ?
C15' O8' Eu1 120(3) . . ?
C16' O8' Eu1 132(2) . . ?
O7' C13' H13D 109.5 . . ?
O7' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
O7' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
O7' C14' C15' 114(4) . . ?
O7' C14' H14C 108.8 . . ?
C15' C14' H14C 108.8 . . ?
O7' C14' H14D 108.8 . . ?
C15' C14' H14D 108.8 . . ?
H14C C14' H14D 107.7 . . ?
O8' C15' C14' 108(3) . . ?
O8' C15' H15C 110.2 . . ?
C14' C15' H15C 110.2 . . ?
O8' C15' H15D 110.2 . . ?
C14' C15' H15D 110.2 . . ?
H15C C15' H15D 108.5 . . ?
O8' C16' H16D 109.5 . . ?
O8' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
O8' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 107.6(8) . . ?
O3 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
O3 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C6 107.5(8) . . ?
O4 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
O4 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C11 107.7(9) . . ?
O5 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
O5 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O6 C11 C10 108.0(8) . . ?
O6 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
O6 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.855
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.127



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eu(THF)4ICuI2CuI_new_280
_database_code_depnum_ccdc_archive 'CCDC 2035851'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H40 Cu2 Eu I4 O8'
_chemical_formula_weight         1147.12

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'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.0747(8)
_cell_length_b                   12.9699(6)
_cell_length_c                   16.3759(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3414.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    6405
_cell_measurement_theta_min      3.8650
_cell_measurement_theta_max      24.6500

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_F_000             2132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    6.695
_shelx_estimated_absorpt_T_min   0.117
_shelx_estimated_absorpt_T_max   0.203
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_T_max  0.231
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.664
_oxdiff_exptl_absorpt_empirical_full_max 2.240
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27338
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             5843
_reflns_number_gt                4651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.930

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.0470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1671 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5843
_refine_ls_number_parameters     330
_refine_ls_number_restraints     593
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.20883(4) 0.53036(5) 0.51449(8) 0.03759(19) Uani 1 1 d . . . . .
Cu1 Cu 0.63737(18) 0.4441(2) 0.4249(2) 0.0849(9) Uani 1 1 d . . . . .
Cu2 Cu 0.75145(18) 0.46928(18) 0.54028(19) 0.0783(8) Uani 1 1 d . . . . .
I1 I 0.53852(10) 0.36349(14) 0.32630(13) 0.0980(5) Uani 1 1 d . . . . .
I2 I 0.79217(9) 0.48320(11) 0.38811(12) 0.0782(5) Uani 1 1 d . . . . .
I3 I 0.59733(10) 0.50102(13) 0.57168(16) 0.1048(6) Uani 1 1 d . . . . .
I4 I 0.85113(11) 0.43315(17) 0.65273(12) 0.1050(6) Uani 1 1 d . . . . .
O1 O 0.2991(17) 0.625(2) 0.4036(18) 0.075(5) Uani 0.60(3) 1 d D U P A 1
O2 O 0.1346(19) 0.673(2) 0.433(2) 0.081(5) Uani 0.60(3) 1 d D U P A 1
C1 C 0.372(2) 0.585(3) 0.367(3) 0.087(8) Uani 0.60(3) 1 d D U P A 1
H1A H 0.413321 0.639106 0.363380 0.130 Uiso 0.60(3) 1 calc R U P A 1
H1B H 0.359523 0.561263 0.312640 0.130 Uiso 0.60(3) 1 calc R U P A 1
H1C H 0.393567 0.529487 0.398745 0.130 Uiso 0.60(3) 1 calc R U P A 1
C2 C 0.262(3) 0.704(3) 0.357(3) 0.095(6) Uani 0.60(3) 1 d D U P A 1
H2A H 0.243432 0.676563 0.305067 0.114 Uiso 0.60(3) 1 calc R U P A 1
H2B H 0.302409 0.757655 0.346271 0.114 Uiso 0.60(3) 1 calc R U P A 1
C3 C 0.186(3) 0.752(3) 0.401(3) 0.093(7) Uani 0.60(3) 1 d D U P A 1
H3A H 0.205770 0.795772 0.445760 0.112 Uiso 0.60(3) 1 calc R U P A 1
H3B H 0.155123 0.794900 0.363691 0.112 Uiso 0.60(3) 1 calc R U P A 1
C4 C 0.057(2) 0.724(3) 0.441(3) 0.095(8) Uani 0.60(3) 1 d D U P A 1
H4A H 0.039012 0.748222 0.388678 0.142 Uiso 0.60(3) 1 calc R U P A 1
H4B H 0.062562 0.780665 0.477951 0.142 Uiso 0.60(3) 1 calc R U P A 1
H4C H 0.016669 0.675891 0.462173 0.142 Uiso 0.60(3) 1 calc R U P A 1
O1' O 0.269(3) 0.618(3) 0.380(3) 0.075(5) Uani 0.40(3) 1 d D U P A 2
O2' O 0.127(3) 0.689(4) 0.452(3) 0.081(5) Uani 0.40(3) 1 d D U P A 2
C1' C 0.343(3) 0.598(5) 0.336(4) 0.087(8) Uani 0.40(3) 1 d D U P A 2
H1'A H 0.330614 0.593856 0.278958 0.130 Uiso 0.40(3) 1 calc R U P A 2
H1'B H 0.366109 0.533220 0.354084 0.130 Uiso 0.40(3) 1 calc R U P A 2
H1'C H 0.382585 0.651877 0.345666 0.130 Uiso 0.40(3) 1 calc R U P A 2
C2' C 0.243(3) 0.722(3) 0.367(5) 0.095(6) Uani 0.40(3) 1 d D U P A 2
H2'A H 0.261023 0.744721 0.313212 0.114 Uiso 0.40(3) 1 calc R U P A 2
H2'B H 0.266841 0.766968 0.407600 0.114 Uiso 0.40(3) 1 calc R U P A 2
C3' C 0.148(3) 0.722(5) 0.372(3) 0.093(7) Uani 0.40(3) 1 d D U P A 2
H3'A H 0.126442 0.791324 0.362552 0.112 Uiso 0.40(3) 1 calc R U P A 2
H3'B H 0.123932 0.676267 0.331854 0.112 Uiso 0.40(3) 1 calc R U P A 2
C4' C 0.040(3) 0.696(5) 0.468(5) 0.095(8) Uani 0.40(3) 1 d D U P A 2
H4'A H 0.029388 0.672276 0.522855 0.142 Uiso 0.40(3) 1 calc R U P A 2
H4'B H 0.022214 0.765834 0.462655 0.142 Uiso 0.40(3) 1 calc R U P A 2
H4'C H 0.010418 0.653069 0.430193 0.142 Uiso 0.40(3) 1 calc R U P A 2
O3 O 0.0856(7) 0.4436(10) 0.4381(7) 0.068(3) Uani 1 1 d D . . . .
O4 O 0.1250(8) 0.3901(9) 0.5936(7) 0.070(3) Uani 1 1 d D . . . .
O5 O 0.2832(8) 0.3856(9) 0.4350(8) 0.070(3) Uani 1 1 d D . . . .
O6 O 0.3231(8) 0.4306(10) 0.5923(7) 0.069(3) Uani 1 1 d D . . . .
O7 O 0.2978(17) 0.667(2) 0.591(3) 0.069(5) Uani 0.57(4) 1 d D U P A 1
O8 O 0.1307(18) 0.636(3) 0.628(2) 0.069(5) Uani 0.57(4) 1 d D U P A 1
C13 C 0.3836(18) 0.679(3) 0.573(3) 0.079(7) Uani 0.57(4) 1 d D U P A 1
H13A H 0.413684 0.620539 0.593600 0.119 Uiso 0.57(4) 1 calc R U P A 1
H13B H 0.404150 0.740630 0.599097 0.119 Uiso 0.57(4) 1 calc R U P A 1
H13C H 0.390988 0.684305 0.515387 0.119 Uiso 0.57(4) 1 calc R U P A 1
C14 C 0.249(2) 0.746(2) 0.627(3) 0.069(6) Uani 0.57(4) 1 d D U P A 1
H14A H 0.224995 0.789123 0.584723 0.083 Uiso 0.57(4) 1 calc R U P A 1
H14B H 0.284061 0.789844 0.661069 0.083 Uiso 0.57(4) 1 calc R U P A 1
C15 C 0.179(2) 0.700(3) 0.6799(19) 0.076(6) Uani 0.57(4) 1 d D U P A 1
H15A H 0.201920 0.660612 0.724561 0.091 Uiso 0.57(4) 1 calc R U P A 1
H15B H 0.144510 0.755014 0.702538 0.091 Uiso 0.57(4) 1 calc R U P A 1
C16 C 0.051(2) 0.616(3) 0.661(3) 0.074(7) Uani 0.57(4) 1 d D U P A 1
H16A H 0.041428 0.660267 0.707241 0.112 Uiso 0.57(4) 1 calc R U P A 1
H16B H 0.047900 0.545358 0.678237 0.112 Uiso 0.57(4) 1 calc R U P A 1
H16C H 0.009236 0.628870 0.620366 0.112 Uiso 0.57(4) 1 calc R U P A 1
O7' O 0.286(2) 0.688(4) 0.587(3) 0.069(5) Uani 0.43(4) 1 d D U P A 2
O8' O 0.142(3) 0.620(3) 0.643(3) 0.069(5) Uani 0.43(4) 1 d D U P A 2
C13' C 0.368(3) 0.725(4) 0.572(4) 0.079(7) Uani 0.43(4) 1 d D U P A 2
H13D H 0.367233 0.799169 0.571351 0.119 Uiso 0.43(4) 1 calc R U P A 2
H13E H 0.387134 0.699719 0.520571 0.119 Uiso 0.43(4) 1 calc R U P A 2
H13F H 0.404050 0.701636 0.614838 0.119 Uiso 0.43(4) 1 calc R U P A 2
C14' C 0.257(2) 0.719(4) 0.665(3) 0.069(6) Uani 0.43(4) 1 d D U P A 2
H14C H 0.280233 0.785498 0.680292 0.083 Uiso 0.43(4) 1 calc R U P A 2
H14D H 0.271529 0.668632 0.706261 0.083 Uiso 0.43(4) 1 calc R U P A 2
C15' C 0.162(2) 0.726(3) 0.653(4) 0.076(6) Uani 0.43(4) 1 d D U P A 2
H15C H 0.135110 0.755042 0.700312 0.091 Uiso 0.43(4) 1 calc R U P A 2
H15D H 0.148139 0.765721 0.604848 0.091 Uiso 0.43(4) 1 calc R U P A 2
C16' C 0.069(3) 0.592(4) 0.685(3) 0.074(7) Uani 0.43(4) 1 d D U P A 2
H16D H 0.081245 0.536903 0.722636 0.112 Uiso 0.43(4) 1 calc R U P A 2
H16E H 0.027512 0.569823 0.647121 0.112 Uiso 0.43(4) 1 calc R U P A 2
H16F H 0.048611 0.650436 0.715378 0.112 Uiso 0.43(4) 1 calc R U P A 2
C5 C 0.0580(15) 0.468(2) 0.3582(10) 0.106(9) Uani 1 1 d D . . . .
H5A H 0.000894 0.489346 0.360166 0.159 Uiso 1 1 calc R U . . .
H5B H 0.062920 0.407968 0.324066 0.159 Uiso 1 1 calc R U . . .
H5C H 0.091481 0.522497 0.336332 0.159 Uiso 1 1 calc R U . . .
C6 C 0.0296(11) 0.3785(15) 0.4811(11) 0.085(6) Uani 1 1 d D . . . .
H6A H 0.003901 0.330209 0.443521 0.102 Uiso 1 1 calc R U . . .
H6B H -0.013945 0.419517 0.506041 0.102 Uiso 1 1 calc R U . . .
C7 C 0.0776(12) 0.3196(13) 0.5471(11) 0.086(6) Uani 1 1 d D . . . .
H7A H 0.038985 0.283197 0.582283 0.104 Uiso 1 1 calc R U . . .
H7B H 0.114106 0.269234 0.521811 0.104 Uiso 1 1 calc R U . . .
C8 C 0.1451(14) 0.3440(19) 0.6696(11) 0.099(8) Uani 1 1 d D . . . .
H8A H 0.094923 0.331875 0.700010 0.149 Uiso 1 1 calc R U . . .
H8B H 0.180740 0.389295 0.700048 0.149 Uiso 1 1 calc R U . . .
H8C H 0.173079 0.279706 0.660370 0.149 Uiso 1 1 calc R U . . .
C9 C 0.2615(15) 0.349(2) 0.3563(11) 0.105(8) Uani 1 1 d D . . . .
H9A H 0.295615 0.291061 0.342622 0.157 Uiso 1 1 calc R U . . .
H9B H 0.270068 0.403123 0.316970 0.157 Uiso 1 1 calc R U . . .
H9C H 0.204045 0.329062 0.356001 0.157 Uiso 1 1 calc R U . . .
C10 C 0.3222(13) 0.3059(13) 0.4794(11) 0.085(6) Uani 1 1 d D . . . .
H10A H 0.359550 0.267317 0.444335 0.101 Uiso 1 1 calc R U . . .
H10B H 0.280935 0.258933 0.501372 0.101 Uiso 1 1 calc R U . . .
C11 C 0.3709(11) 0.3573(16) 0.5489(13) 0.091(6) Uani 1 1 d D . . . .
H11A H 0.389964 0.304562 0.586496 0.109 Uiso 1 1 calc R U . . .
H11B H 0.419623 0.391061 0.526312 0.109 Uiso 1 1 calc R U . . .
C12 C 0.3571(14) 0.452(2) 0.6701(10) 0.095(7) Uani 1 1 d D . . . .
H12A H 0.361760 0.389567 0.700843 0.142 Uiso 1 1 calc R U . . .
H12B H 0.321456 0.499595 0.698568 0.142 Uiso 1 1 calc R U . . .
H12C H 0.411243 0.482577 0.663715 0.142 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O5 2.579(11) . ?
Eu1 O8' 2.63(5) . ?
Eu1 O3 2.599(11) . ?
Eu1 O7 2.61(3) . ?
Eu1 O2' 2.65(5) . ?
Eu1 O6 2.582(11) . ?
Eu1 O2 2.58(3) . ?
Eu1 O7' 2.67(4) . ?
Eu1 O4 2.609(11) . ?
Eu1 O8 2.63(3) . ?
Eu1 O1 2.63(3) . ?
Eu1 O1' 2.66(4) . ?
Cu1 I1 2.495(4) . ?
Cu1 I3 2.596(4) . ?
Cu1 I2 2.610(3) . ?
Cu1 Cu2 2.653(4) . ?
Cu2 I4 2.485(4) . ?
Cu2 I2 2.583(3) . ?
Cu2 I3 2.563(3) . ?
O1 C2 1.417(9) . ?
O1 C1 1.418(9) . ?
O2 C4 1.415(9) . ?
O2 C3 1.417(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.540(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O1' C1' 1.418(9) . ?
O1' C2' 1.419(9) . ?
O2' C4' 1.416(9) . ?
O2' C3' 1.417(9) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' C3' 1.537(7) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
O3 C5 1.416(9) . ?
O3 C6 1.420(9) . ?
O4 C8 1.418(9) . ?
O4 C7 1.413(9) . ?
O5 C9 1.416(9) . ?
O5 C10 1.411(9) . ?
O6 C12 1.416(9) . ?
O6 C11 1.415(9) . ?
O7 C13 1.419(9) . ?
O7 C14 1.420(9) . ?
O8 C15 1.418(9) . ?
O8 C16 1.417(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.539(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O7' C13' 1.418(9) . ?
O7' C14' 1.418(9) . ?
O8' C16' 1.417(9) . ?
O8' C15' 1.418(9) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' C15' 1.539(7) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.532(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.533(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Eu1 O8' 156.1(10) . . ?
O5 Eu1 O3 78.2(4) . . ?
O8' Eu1 O3 105.4(10) . . ?
O5 Eu1 O7 119.1(6) . . ?
O3 Eu1 O7 161.1(7) . . ?
O5 Eu1 O2' 127.0(11) . . ?
O8' Eu1 O2' 76.2(14) . . ?
O3 Eu1 O2' 76.7(12) . . ?
O5 Eu1 O6 63.5(4) . . ?
O8' Eu1 O6 96.7(11) . . ?
O3 Eu1 O6 124.2(4) . . ?
O7 Eu1 O6 73.3(8) . . ?
O2' Eu1 O6 159.0(13) . . ?
O5 Eu1 O2 118.4(8) . . ?
O3 Eu1 O2 73.1(8) . . ?
O7 Eu1 O2 90.8(11) . . ?
O6 Eu1 O2 160.9(8) . . ?
O5 Eu1 O7' 124.5(9) . . ?
O8' Eu1 O7' 59.7(12) . . ?
O3 Eu1 O7' 154.1(10) . . ?
O2' Eu1 O7' 78.9(17) . . ?
O6 Eu1 O7' 80.5(11) . . ?
O5 Eu1 O4 89.0(4) . . ?
O8' Eu1 O4 72.6(8) . . ?
O3 Eu1 O4 62.8(3) . . ?
O7 Eu1 O4 121.3(9) . . ?
O2' Eu1 O4 118.4(10) . . ?
O6 Eu1 O4 76.9(4) . . ?
O2 Eu1 O4 121.4(7) . . ?
O7' Eu1 O4 123.7(10) . . ?
O5 Eu1 O8 163.4(8) . . ?
O3 Eu1 O8 101.7(7) . . ?
O7 Eu1 O8 64.2(8) . . ?
O6 Eu1 O8 104.6(8) . . ?
O2 Eu1 O8 76.7(11) . . ?
O4 Eu1 O8 76.5(7) . . ?
O5 Eu1 O1 74.6(6) . . ?
O3 Eu1 O1 106.9(7) . . ?
O7 Eu1 O1 73.3(11) . . ?
O6 Eu1 O1 100.5(7) . . ?
O2 Eu1 O1 64.0(8) . . ?
O4 Eu1 O1 162.5(7) . . ?
O8 Eu1 O1 120.6(9) . . ?
O5 Eu1 O1' 74.2(9) . . ?
O8' Eu1 O1' 128.2(12) . . ?
O3 Eu1 O1' 93.8(11) . . ?
O2' Eu1 O1' 61.9(11) . . ?
O6 Eu1 O1' 111.3(10) . . ?
O7' Eu1 O1' 82.4(14) . . ?
O4 Eu1 O1' 153.9(10) . . ?
I1 Cu1 I3 124.09(13) . . ?
I1 Cu1 I2 122.64(15) . . ?
I3 Cu1 I2 113.26(13) . . ?
I1 Cu1 Cu2 162.30(13) . . ?
I3 Cu1 Cu2 58.46(10) . . ?
I2 Cu1 Cu2 58.77(10) . . ?
I4 Cu2 I2 124.37(12) . . ?
I4 Cu2 I3 120.31(14) . . ?
I2 Cu2 I3 115.29(13) . . ?
I4 Cu2 Cu1 161.79(12) . . ?
I2 Cu2 Cu1 59.78(10) . . ?
I3 Cu2 Cu1 59.65(11) . . ?
Cu2 I2 Cu1 61.45(11) . . ?
Cu2 I3 Cu1 61.90(10) . . ?
C2 O1 C1 113(3) . . ?
C2 O1 Eu1 118(2) . . ?
C1 O1 Eu1 126(2) . . ?
C4 O2 C3 103(3) . . ?
C4 O2 Eu1 134(2) . . ?
C3 O2 Eu1 116(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 112(3) . . ?
O1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
O1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O2 C3 C2 110(3) . . ?
O2 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1' O1' C2' 110(4) . . ?
C1' O1' Eu1 130(3) . . ?
C2' O1' Eu1 115(4) . . ?
C4' O2' C3' 113(5) . . ?
C4' O2' Eu1 118(4) . . ?
C3' O2' Eu1 118(3) . . ?
O1' C1' H1'A 109.5 . . ?
O1' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
O1' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
O1' C2' C3' 107(4) . . ?
O1' C2' H2'A 110.3 . . ?
C3' C2' H2'A 110.3 . . ?
O1' C2' H2'B 110.3 . . ?
C3' C2' H2'B 110.3 . . ?
H2'A C2' H2'B 108.6 . . ?
O2' C3' C2' 107(5) . . ?
O2' C3' H3'A 110.3 . . ?
C2' C3' H3'A 110.3 . . ?
O2' C3' H3'B 110.3 . . ?
C2' C3' H3'B 110.3 . . ?
H3'A C3' H3'B 108.6 . . ?
O2' C4' H4'A 109.5 . . ?
O2' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
O2' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C5 O3 C6 113.0(15) . . ?
C5 O3 Eu1 126.0(12) . . ?
C6 O3 Eu1 120.1(10) . . ?
C8 O4 C7 108.9(14) . . ?
C8 O4 Eu1 127.8(10) . . ?
C7 O4 Eu1 117.5(10) . . ?
C9 O5 C10 109.6(15) . . ?
C9 O5 Eu1 126.0(12) . . ?
C10 O5 Eu1 118.6(10) . . ?
C12 O6 C11 112.1(15) . . ?
C12 O6 Eu1 128.3(12) . . ?
C11 O6 Eu1 118.4(11) . . ?
C13 O7 C14 123(3) . . ?
C13 O7 Eu1 120(3) . . ?
C14 O7 Eu1 113(2) . . ?
C15 O8 C16 112(3) . . ?
C15 O8 Eu1 118(2) . . ?
C16 O8 Eu1 127(3) . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 C14 C15 111(3) . . ?
O7 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
O8 C15 C14 107(3) . . ?
O8 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O8 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13' O7' C14' 111(4) . . ?
C13' O7' Eu1 128(3) . . ?
C14' O7' Eu1 118(3) . . ?
C16' O8' C15' 112(4) . . ?
C16' O8' Eu1 128(3) . . ?
C15' O8' Eu1 115(3) . . ?
O7' C13' H13D 109.5 . . ?
O7' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
O7' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
O7' C14' C15' 103(4) . . ?
O7' C14' H14C 111.2 . . ?
C15' C14' H14C 111.2 . . ?
O7' C14' H14D 111.2 . . ?
C15' C14' H14D 111.2 . . ?
H14C C14' H14D 109.1 . . ?
O8' C15' C14' 101(4) . . ?
O8' C15' H15C 111.6 . . ?
C14' C15' H15C 111.6 . . ?
O8' C15' H15D 111.6 . . ?
C14' C15' H15D 111.6 . . ?
H15C C15' H15D 109.4 . . ?
O8' C16' H16D 109.5 . . ?
O8' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
O8' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 109.1(14) . . ?
O3 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
O3 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 C6 109.2(14) . . ?
O4 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
O4 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C11 106.9(15) . . ?
O5 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
O5 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
O6 C11 C10 112.8(14) . . ?
O6 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
O6 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.147
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.122



_exptl_crystal_preparation       Luminescent
